(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid

C15H18ClNO3 — CID 120514108

IUPAC(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C15H18ClNO3/c1-9-6-12(13(16)7-10(9)2)14(18)17-5-3-4-11(8-17)15(19)20/h6-7,11H,3-5,8H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyAHQSOAMKWUUXQL-NSHDSACASA-N
MW295.77 g/mol
LogP2.89
Rot. Bonds2

About (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid

(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 120514108) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
PubChem CID120514108
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1cc(Cl)c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C15H18ClNO3/c1-9-6-12(13(16)7-10(9)2)14(18)17-5-3-4-11(8-17)15(19)20/h6-7,11H,3-5,8H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyAHQSOAMKWUUXQL-NSHDSACASA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
(3R)-1-(3-chloropyridine-4-carbonyl)piperidine-3-carboxylic acid
CID 81118358
(3S)-1-(2,4,5-trimethoxybenzoyl)piperidine-3-carboxylic acid
CID 119113499
(3S)-1-(4,5-dichloro-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylic acid
CID 78925286
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
1-(3,5-dichlorobenzoyl)piperidine-3-carboxylic acid
CID 16774326
(3R)-1-(2-fluoro-5-methylbenzoyl)piperidine-3-carboxylic acid
CID 81119715
(3S)-1-(2-chloro-6-methylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 114219391
(3S)-1-(2,5-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107721752
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492
1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 43092130
1-(2-chloro-5-pyridin-2-ylbenzoyl)piperidine-3-carboxylic acid
CID 120512590

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid (CID 120514108) is (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid is Cc1cc(Cl)c(C(=O)N2CCC[C@H](C(=O)O)C2)cc1C.
What is the InChIKey of (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is AHQSOAMKWUUXQL-NSHDSACASA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-9-6-12(13(16)7-10(9)2)14(18)17-5-3-4-11(8-17)15(19)20/h6-7,11H,3-5,8H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid?
(3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 295.77 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-chloro-4,5-dimethylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 120514108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).