3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid

C14H14N2O4 — CID 76907392

IUPAC3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)C2CCC(=O)N2)c1
InChIInChI=1S/C14H14N2O4/c17-12-6-5-11(16-12)14(20)15-10-3-1-2-9(8-10)4-7-13(18)19/h1-4,7-8,11H,5-6H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyHNSDQNZKEWTICJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.00
Rot. Bonds4

About 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid

3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid (PubChem CID 76907392) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
PubChem CID76907392
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)C2CCC(=O)N2)c1
InChIInChI=1S/C14H14N2O4/c17-12-6-5-11(16-12)14(20)15-10-3-1-2-9(8-10)4-7-13(18)19/h1-4,7-8,11H,5-6H2,(H,15,20)(H,16,17)(H,18,19)
InChIKeyHNSDQNZKEWTICJ-UHFFFAOYSA-N
XLogP1.00
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906010
N-(3-aminophenyl)-5-oxopyrrolidine-2-carboxamide
CID 110482254
2-[3-[[(2R)-5-oxopyrrolidine-2-carbonyl]amino]phenyl]acetic acid
CID 103803780
(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339670
(2S)-N-[3-(aminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 95038599
N-(3-methylsulfonylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110793299
(E)-3-[3-(cyclohexanecarbonylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91688623
(E)-3-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 115339095
(E)-3-[3-[(4-hydroxypiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115340576
(E)-3-[3-(piperazine-1-carbonylamino)phenyl]prop-2-enoic acid
CID 115340753
N-[3-(ethylaminomethyl)phenyl]-5-oxopyrrolidine-2-carboxamide;hydrochloride
CID 119438155
(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 115339792

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid (CID 76907392) is 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NC(=O)C2CCC(=O)N2)c1.
What is the InChIKey of 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is HNSDQNZKEWTICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-12-6-5-11(16-12)14(20)15-10-3-1-2-9(8-10)4-7-13(18)19/h1-4,7-8,11H,5-6H2,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid?
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).