3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid

C14H17ClN2O4 — CID 114679494

IUPAC3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CN(C(=O)Nc2ccc(C(=O)O)cc2Cl)CCC1O
InChIInChI=1S/C14H17ClN2O4/c1-8-7-17(5-4-12(8)18)14(21)16-11-3-2-9(13(19)20)6-10(11)15/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,16,21)(H,19,20)
InChIKeyPGDGPIIFWVQMMU-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.27
Rot. Bonds2

About 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid

3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid (PubChem CID 114679494) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
PubChem CID114679494
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
SMILESCC1CN(C(=O)Nc2ccc(C(=O)O)cc2Cl)CCC1O
InChIInChI=1S/C14H17ClN2O4/c1-8-7-17(5-4-12(8)18)14(21)16-11-3-2-9(13(19)20)6-10(11)15/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,16,21)(H,19,20)
InChIKeyPGDGPIIFWVQMMU-UHFFFAOYSA-N
XLogP2.27
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
3-chloro-4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonylamino)benzoic acid
CID 66371089
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-5-iodobenzoic acid
CID 114679601
4-chloro-3-[[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoic acid
CID 104959706
4-bromo-2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid
CID 114679432
(3S)-N-[2-chloro-4-(methylcarbamoyl)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 97062321
(3R)-N-[2-chloro-4-(methylcarbamoyl)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 97062320
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454
3,5-dichloro-4-[(3-methylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82832976
N-(2-chloro-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223020
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
N-(4-bromo-2-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 17262885

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid (CID 114679494) is 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid is CC1CN(C(=O)Nc2ccc(C(=O)O)cc2Cl)CCC1O.
What is the InChIKey of 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid?
The InChIKey is PGDGPIIFWVQMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-8-7-17(5-4-12(8)18)14(21)16-11-3-2-9(13(19)20)6-10(11)15/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid?
3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 114679494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).