1-benzylpiperidine-4-carboxylic acid

C13H17NO2 — CID 4714983

IUPAC1-benzylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyZMVSVQMWFTZSJQ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.98
Rot. Bonds3

About 1-benzylpiperidine-4-carboxylic acid

1-benzylpiperidine-4-carboxylic acid (PubChem CID 4714983) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-benzylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-benzylpiperidine-4-carboxylic acid
PubChem CID4714983
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-benzylpiperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
InChIKeyZMVSVQMWFTZSJQ-UHFFFAOYSA-N
XLogP1.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-(2-Phenylacetyl)piperidine-4-carboxylic acid
CID 280747
1-(3-Phenylpropanoyl)piperidine-4-carboxylic acid
CID 2813193
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
4-(Dibenzylamino)-4-oxobutanoic acid
CID 748295
Ethyl 1-cinnamylpiperidine-4-carboxylate
CID 782814
1-Benzoylpiperidine-4-carboxylic acid
CID 78935
1-Benzylpiperidine-4-carbaldehyde
CID 89584
Ethyl 1-benzylpiperidine-4-carboxylate
CID 90423
(1-Benzylpiperidin-4-yl)methanol
CID 736802
1-Benzylazetidine-2-carboxylic acid
CID 288936
Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
CID 419705

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidine-4-carboxylic acid?
The IUPAC name of 1-benzylpiperidine-4-carboxylic acid (CID 4714983) is 1-benzylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-benzylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-benzylpiperidine-4-carboxylic acid is O=C(O)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylpiperidine-4-carboxylic acid?
The InChIKey is ZMVSVQMWFTZSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16).
What are the key properties of 1-benzylpiperidine-4-carboxylic acid?
1-benzylpiperidine-4-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidine-4-carboxylic acid is sourced from PubChem (CID 4714983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).