MW4

ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

Created:	2019-04-22
Last modified:	2019-10-23

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1 entries where MW4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	6

2D diagram of MW4

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Chemical Component Summary
Name	ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Systematic Name (OpenEye OEToolkits)	ethyl (3~{S})-3-[(4-chloranyl-3-fluoranyl-phenyl)carbamoyl]piperidine-1-carboxylate
Formula	C₁₅ H₁₈ Cl F N₂ O₃
Molecular Weight	328.766
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
SMILES	CACTVS	3.385	CCOC(=O)N1CCC[CH](C1)C(=O)Nc2ccc(Cl)c(F)c2
SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)N1CCCC(C1)C(=O)Nc2ccc(c(c2)F)Cl
Canonical SMILES	CACTVS	3.385	CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(Cl)c(F)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCOC(=O)N1CCC[C@@H](C1)C(=O)Nc2ccc(c(c2)F)Cl
InChI	InChI	1.03	InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
InChIKey	InChI	1.03	WBCXRKGXRIKPBA-JTQLQIEISA-N

Related Resource References

Resource Name	Reference
PubChem	139267757

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.