4-oxo-5-phenylpiperidine-3-carboxylic acid

C12H13NO3 — CID 77158700

IUPAC4-oxo-5-phenylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CNCC(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO3/c14-11-9(8-4-2-1-3-5-8)6-13-7-10(11)12(15)16/h1-5,9-10,13H,6-7H2,(H,15,16)
InChIKeyOQHSPSYERCVUEI-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.64
Rot. Bonds2

About 4-oxo-5-phenylpiperidine-3-carboxylic acid

4-oxo-5-phenylpiperidine-3-carboxylic acid (PubChem CID 77158700) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-oxo-5-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-phenylpiperidine-3-carboxylic acid
PubChem CID77158700
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-oxo-5-phenylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CNCC(c2ccccc2)C1=O
InChIInChI=1S/C12H13NO3/c14-11-9(8-4-2-1-3-5-8)6-13-7-10(11)12(15)16/h1-5,9-10,13H,6-7H2,(H,15,16)
InChIKeyOQHSPSYERCVUEI-UHFFFAOYSA-N
XLogP0.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-phenylpiperidine-3-carboxylic acid?
The IUPAC name of 4-oxo-5-phenylpiperidine-3-carboxylic acid (CID 77158700) is 4-oxo-5-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-5-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for 4-oxo-5-phenylpiperidine-3-carboxylic acid is O=C(O)C1CNCC(c2ccccc2)C1=O.
What is the InChIKey of 4-oxo-5-phenylpiperidine-3-carboxylic acid?
The InChIKey is OQHSPSYERCVUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-9(8-4-2-1-3-5-8)6-13-7-10(11)12(15)16/h1-5,9-10,13H,6-7H2,(H,15,16).
What are the key properties of 4-oxo-5-phenylpiperidine-3-carboxylic acid?
4-oxo-5-phenylpiperidine-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 77158700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).