(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid

C14H16ClNO3 — CID 107095991

IUPAC(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-9-10(5-4-6-11(9)15)13(17)16-8-3-2-7-12(16)14(18)19/h4-6,12H,2-3,7-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCGJUCNRVODALJO-LBPRGKRZSA-N
MW281.74 g/mol
LogP2.73
Rot. Bonds2

About (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid

(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid (PubChem CID 107095991) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
PubChem CID107095991
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid
SMILESCc1c(Cl)cccc1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C14H16ClNO3/c1-9-10(5-4-6-11(9)15)13(17)16-8-3-2-7-12(16)14(18)19/h4-6,12H,2-3,7-8H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyCGJUCNRVODALJO-LBPRGKRZSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921
1-(3-chloro-2-methylbenzoyl)piperidine-2-carbothioamide
CID 107096844
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
1-(2-chloro-3-fluorobenzoyl)azepane-2-carboxylic acid
CID 81453685
(2S)-1-(2-chloropyridine-3-carbonyl)piperidine-2-carboxylic acid
CID 97169127
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
1-(2-sulfanylbenzoyl)piperidine-2-carboxylic acid
CID 10422982
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
[2-(2-aminoethyl)piperidin-1-yl]-(3-chloro-2-methylphenyl)methanone
CID 107098180

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid (CID 107095991) is (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid is Cc1c(Cl)cccc1C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid?
The InChIKey is CGJUCNRVODALJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9-10(5-4-6-11(9)15)13(17)16-8-3-2-7-12(16)14(18)19/h4-6,12H,2-3,7-8H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid?
(2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-chloro-2-methylbenzoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107095991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).