methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate

C14H17ClN2O3 — CID 28807387

IUPACmethyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCNC2)c1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)9-4-5-11(15)12(7-9)17-13(18)10-3-2-6-16-8-10/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyNWGZILYVXJVCQS-SNVBAGLBSA-N
MW296.75 g/mol
LogP2.06
Rot. Bonds3

About methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate

methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate (PubChem CID 28807387) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
PubChem CID28807387
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Namemethyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCNC2)c1
InChIInChI=1S/C14H17ClN2O3/c1-20-14(19)9-4-5-11(15)12(7-9)17-13(18)10-3-2-6-16-8-10/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1
InChIKeyNWGZILYVXJVCQS-SNVBAGLBSA-N
XLogP2.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-3-(pyrrolidine-3-carbonylamino)benzoate
CID 63007212
methyl 4-chloro-3-[(1,1-dioxothiane-4-carbonyl)amino]benzoate
CID 110861821
(3S)-N-(2,4,5-trichlorophenyl)piperidine-3-carboxamide
CID 29294269
methyl 4-chloro-3-[(1-methylpiperidine-3-carbonyl)amino]benzoate
CID 110861816
(3S)-N-[2-chloro-5-(methanesulfonamido)phenyl]piperidine-3-carboxamide
CID 81118445
N-(5-chloro-2,4-dimethoxyphenyl)piperidine-3-carboxamide;hydrochloride
CID 119265918
(3R)-N-(4-chloro-3-methoxyphenyl)piperidine-3-carboxamide
CID 107621709
N-(2-chloro-4-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119262654
methyl 4-chloro-3-[[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]amino]benzoate
CID 18155717
methyl 4-chloro-3-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]benzoate
CID 55338664
methyl 4,5-dimethoxy-2-(piperidine-3-carbonylamino)benzoate;hydrochloride
CID 119265013
methyl 4-chloro-3-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149474

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate (CID 28807387) is methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)[C@@H]2CCCNC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate?
The InChIKey is NWGZILYVXJVCQS-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-20-14(19)9-4-5-11(15)12(7-9)17-13(18)10-3-2-6-16-8-10/h4-5,7,10,16H,2-3,6,8H2,1H3,(H,17,18)/t10-/m1/s1.
What are the key properties of methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate?
methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate has a molecular weight of 296.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(3R)-piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 28807387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).