1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid

C15H17NO4 — CID 110465914

IUPAC1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid
SMILESO=C(CC(=O)N1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C15H17NO4/c17-13(11-4-2-1-3-5-11)10-14(18)16-8-6-12(7-9-16)15(19)20/h1-5,12H,6-10H2,(H,19,20)
InChIKeyJXRNUMFWXIHXJC-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.58
Rot. Bonds4

About 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid

1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid (PubChem CID 110465914) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid
PubChem CID110465914
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid
SMILESO=C(CC(=O)N1CCC(C(=O)O)CC1)c1ccccc1
InChIInChI=1S/C15H17NO4/c17-13(11-4-2-1-3-5-11)10-14(18)16-8-6-12(7-9-16)15(19)20/h1-5,12H,6-10H2,(H,19,20)
InChIKeyJXRNUMFWXIHXJC-UHFFFAOYSA-N
XLogP1.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzoylpiperidin-4-yl)-3-phenylpropane-1,3-dione
CID 15428765
1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
CID 538629
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-(4-oxo-4-phenylbutan-2-yl)piperidine-4-carboxylic acid
CID 82065309
1-[4-(4-ethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349834
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-4-carboxylic acid
CID 17494701
2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone
CID 119622419
4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
CID 119230024
1-[1-(2-phenoxyacetyl)piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 119166473
1-(4-benzamidobenzoyl)piperidine-4-carboxylic acid
CID 94830857
2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride
CID 119622418
1-[2-(pyridine-2-carbonylamino)acetyl]piperidine-4-carboxylic acid
CID 119349505

Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid (CID 110465914) is 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid is O=C(CC(=O)N1CCC(C(=O)O)CC1)c1ccccc1.
What is the InChIKey of 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid?
The InChIKey is JXRNUMFWXIHXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-13(11-4-2-1-3-5-11)10-14(18)16-8-6-12(7-9-16)15(19)20/h1-5,12H,6-10H2,(H,19,20).
What are the key properties of 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid?
1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 110465914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).