(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid

C14H15NO3 — CID 18923208

IUPAC(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C14H15NO3/c16-13-3-1-2-10-15(13)12-7-4-11(5-8-12)6-9-14(17)18/h4-9H,1-3,10H2,(H,17,18)/b9-6+
InChIKeyWHQJUXBQXBASIA-RMKNXTFCSA-N
MW245.28 g/mol
LogP2.30
Rot. Bonds3

About (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid

(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 18923208) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID18923208
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C14H15NO3/c16-13-3-1-2-10-15(13)12-7-4-11(5-8-12)6-9-14(17)18/h4-9H,1-3,10H2,(H,17,18)/b9-6+
InChIKeyWHQJUXBQXBASIA-RMKNXTFCSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-1-enyl]benzoic acid
CID 7571772
(E)-3-[2-fluoro-5-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 104781492
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
3-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]prop-2-enoic acid
CID 77069457
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
1-(4-ethenylphenyl)azepan-2-one
CID 155576688
(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 10681065
3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 54971771
(E)-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-enoic acid
CID 115342398
(E)-3-(4-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8716549
1-[4-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 822790
(E)-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-N-phenylmethoxyprop-2-enamide
CID 25490304

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid (CID 18923208) is (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is WHQJUXBQXBASIA-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13-3-1-2-10-15(13)12-7-4-11(5-8-12)6-9-14(17)18/h4-9H,1-3,10H2,(H,17,18)/b9-6+.
What are the key properties of (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 18923208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).