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

C15H17NO4 — CID 76906542

IUPAC3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1N1CCCCC1=O
InChIInChI=1S/C15H17NO4/c1-20-13-7-5-11(6-8-15(18)19)10-12(13)16-9-3-2-4-14(16)17/h5-8,10H,2-4,9H2,1H3,(H,18,19)
InChIKeyAAUBOPPGSFREKU-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.31
Rot. Bonds4

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

3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76906542) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID76906542
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
SMILESCOc1ccc(C=CC(=O)O)cc1N1CCCCC1=O
InChIInChI=1S/C15H17NO4/c1-20-13-7-5-11(6-8-15(18)19)10-12(13)16-9-3-2-4-14(16)17/h5-8,10H,2-4,9H2,1H3,(H,18,19)
InChIKeyAAUBOPPGSFREKU-UHFFFAOYSA-N
XLogP2.31
TPSA66.84 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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 54971771
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
2-methoxy-5-[(E)-3-oxo-3-(2-oxopiperidin-1-yl)prop-1-enyl]benzoic acid
CID 175257650
(E)-3-(3-chlorophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55675011
3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 4195981
5-[(E)-2-carboxyethenyl]-2-methoxyphenolate
CID 54706233
(E)-3-(4-chloro-3-nitrophenyl)-N-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 55674794
3-[4-methoxy-3-(pyrrolidine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 79156536
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
(E)-3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 42311398
3-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 20984224

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid (CID 76906542) is 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid is COc1ccc(C=CC(=O)O)cc1N1CCCCC1=O.
What is the InChIKey of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is AAUBOPPGSFREKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-20-13-7-5-11(6-8-15(18)19)10-12(13)16-9-3-2-4-14(16)17/h5-8,10H,2-4,9H2,1H3,(H,18,19).
What are the key properties of 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid?
3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).