1-(2-carboxyphenyl)piperidine-3-carboxylic acid

C13H15NO4 — CID 82537818

IUPAC1-(2-carboxyphenyl)piperidine-3-carboxylic acid
SMILESO=C(O)c1ccccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H15NO4/c15-12(16)9-4-3-7-14(8-9)11-6-2-1-5-10(11)13(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyMZSGHFQBONXZFH-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.69
Rot. Bonds3

About 1-(2-carboxyphenyl)piperidine-3-carboxylic acid

1-(2-carboxyphenyl)piperidine-3-carboxylic acid (PubChem CID 82537818) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-(2-carboxyphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-carboxyphenyl)piperidine-3-carboxylic acid
PubChem CID82537818
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name1-(2-carboxyphenyl)piperidine-3-carboxylic acid
SMILESO=C(O)c1ccccc1N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H15NO4/c15-12(16)9-4-3-7-14(8-9)11-6-2-1-5-10(11)13(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)(H,17,18)
InChIKeyMZSGHFQBONXZFH-UHFFFAOYSA-N
XLogP1.69
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
1-(2-carboxyphenyl)piperidine-4-carboxylic acid
CID 82537864
1-[2-(4-pyridin-4-ylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxylic acid
CID 67620401
2-(3-hydroxy-4-methylpiperidin-1-yl)benzoic acid
CID 102958633
2-[(3R,4S)-4-hydroxy-3-methylpiperidin-1-yl]benzoic acid
CID 129394712
2-(3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 83819594
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
2-(3-fluoroazetidin-1-yl)benzoic acid
CID 105448715
2-[(3S)-3-(fluoromethyl)pyrrolidin-1-yl]benzoic acid
CID 129494363
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
2-[(3S)-3-methylpiperazin-1-yl]benzoic acid
CID 45073200
2-[(3S)-3-[(1S)-1-hydroxyethyl]pyrrolidin-1-yl]benzoic acid
CID 129393692

Frequently Asked Questions

What is the IUPAC name of 1-(2-carboxyphenyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-carboxyphenyl)piperidine-3-carboxylic acid (CID 82537818) is 1-(2-carboxyphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-carboxyphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-carboxyphenyl)piperidine-3-carboxylic acid is O=C(O)c1ccccc1N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-carboxyphenyl)piperidine-3-carboxylic acid?
The InChIKey is MZSGHFQBONXZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(16)9-4-3-7-14(8-9)11-6-2-1-5-10(11)13(17)18/h1-2,5-6,9H,3-4,7-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-(2-carboxyphenyl)piperidine-3-carboxylic acid?
1-(2-carboxyphenyl)piperidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carboxyphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 82537818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).