(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid

C14H18ClNO2 — CID 24905028

IUPAC(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(Cl)c1CN1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-10-4-2-6-13(15)12(10)9-16-7-3-5-11(8-16)14(17)18/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyQYFXBCPQUIXUIE-NSHDSACASA-N
MW267.76 g/mol
LogP2.95
Rot. Bonds3

About (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid

(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 24905028) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID24905028
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1cccc(Cl)c1CN1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H18ClNO2/c1-10-4-2-6-13(15)12(10)9-16-7-3-5-11(8-16)14(17)18/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)/t11-/m0/s1
InChIKeyQYFXBCPQUIXUIE-NSHDSACASA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
1-[(2-chloro-6-methylphenyl)methyl]piperidin-3-amine
CID 24905023
1-[(2,6-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918333
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93490056
1-[[2-(2-methylphenyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122040656
(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
(3R)-N-tert-butyl-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490092
ethyl 4-[1-[(2,6-dichlorophenyl)methyl]piperidine-3-carbonyl]piperazine-1-carboxylate
CID 43920595
(3S)-1-[(2,6-dichlorophenyl)methyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93490450
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 24905028) is (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1cccc(Cl)c1CN1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is QYFXBCPQUIXUIE-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-4-2-6-13(15)12(10)9-16-7-3-5-11(8-16)14(17)18/h2,4,6,11H,3,5,7-9H2,1H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid?
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 267.76 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 24905028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).