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

C13H16ClNO3 — CID 114322169

IUPAC1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2c(O)cccc2Cl)C1
InChIInChI=1S/C13H16ClNO3/c14-11-4-1-5-12(16)10(11)8-15-6-2-3-9(7-15)13(17)18/h1,4-5,9,16H,2-3,6-8H2,(H,17,18)
InChIKeyHCLLLZHJWHKDCO-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.34
Rot. Bonds3

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

1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 114322169) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID114322169
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(Cc2c(O)cccc2Cl)C1
InChIInChI=1S/C13H16ClNO3/c14-11-4-1-5-12(16)10(11)8-15-6-2-3-9(7-15)13(17)18/h1,4-5,9,16H,2-3,6-8H2,(H,17,18)
InChIKeyHCLLLZHJWHKDCO-UHFFFAOYSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidin-3-ol
CID 115879745
1-[(2,6-dichlorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918333
1-[(2,6-dichlorophenyl)methyl]-N-phenylpiperidine-3-carboxamide
CID 43918962
(4-benzylpiperazin-1-yl)-[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]methanone
CID 93491661
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
1-[(3-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 24904650
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93490056
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 93490177
(3R)-N-(2-chlorophenyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490507
(3R)-N-tert-butyl-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93490092
3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
CID 113346151

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid (CID 114322169) is 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(Cc2c(O)cccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is HCLLLZHJWHKDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-11-4-1-5-12(16)10(11)8-15-6-2-3-9(7-15)13(17)18/h1,4-5,9,16H,2-3,6-8H2,(H,17,18).
What are the key properties of 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 114322169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).