1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid

C14H17NO4 — CID 82162737

IUPAC1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H17NO4/c16-13(17)11-4-6-15(7-5-11)9-10-2-1-3-12(8-10)14(18)19/h1-3,8,11H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyZOJLKVKWQKXRHE-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 82162737) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID82162737
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C14H17NO4/c16-13(17)11-4-6-15(7-5-11)9-10-2-1-3-12(8-10)14(18)19/h1-3,8,11H,4-7,9H2,(H,16,17)(H,18,19)
InChIKeyZOJLKVKWQKXRHE-UHFFFAOYSA-N
XLogP1.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 118717670
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]benzoic acid
CID 122028578
1-[(3-carbamothioylphenyl)methyl]piperidine-4-carboxamide
CID 24696058
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
1-[[3-(3,3-dimethylbutanoylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 118521952
1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 51063843
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
(3S)-1-[(3-chlorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 28875744

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid (CID 82162737) is 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid is O=C(O)c1cccc(CN2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is ZOJLKVKWQKXRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)11-4-6-15(7-5-11)9-10-2-1-3-12(8-10)14(18)19/h1-3,8,11H,4-7,9H2,(H,16,17)(H,18,19).
What are the key properties of 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82162737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).