3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

C14H15NO3 — CID 54971771

IUPAC3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1N1CCCC1=O
InChIInChI=1S/C14H15NO3/c1-10-4-5-11(6-7-14(17)18)9-12(10)15-8-2-3-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,17,18)
InChIKeyXSIFAEYCPWQCIV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.22
Rot. Bonds3

About 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid

3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 54971771) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
PubChem CID54971771
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1N1CCCC1=O
InChIInChI=1S/C14H15NO3/c1-10-4-5-11(6-7-14(17)18)9-12(10)15-8-2-3-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,17,18)
InChIKeyXSIFAEYCPWQCIV-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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

3-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76906542
(E)-3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-enoic acid
CID 18923208
(E)-3-[6-(2-oxopyrrolidin-1-yl)-3-pyridinyl]prop-2-enoic acid
CID 10681065
(E)-3-[4-methyl-3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]prop-2-enoic acid
CID 105407649
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(E)-3-[4-(azepan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 55039965
3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 8748149
ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
2,2-dimethyl-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]propanamide
CID 7687770
3-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoic acid
CID 76936194
(E)-3-[3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375484

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid (CID 54971771) is 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1N1CCCC1=O.
What is the InChIKey of 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is XSIFAEYCPWQCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10-4-5-11(6-7-14(17)18)9-12(10)15-8-2-3-13(15)16/h4-7,9H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid?
3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54971771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).