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

C15H16N2O4 — CID 76906010

IUPAC3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)C2CCC(=O)N2)c1
InChIInChI=1S/C15H16N2O4/c18-13-6-5-12(17-13)15(21)16-9-11-3-1-2-10(8-11)4-7-14(19)20/h1-4,7-8,12H,5-6,9H2,(H,16,21)(H,17,18)(H,19,20)
InChIKeyXMRYSAZXOUGJTO-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.68
Rot. Bonds5

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

3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76906010) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76906010
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(CNC(=O)C2CCC(=O)N2)c1
InChIInChI=1S/C15H16N2O4/c18-13-6-5-12(17-13)15(21)16-9-11-3-1-2-10(8-11)4-7-14(19)20/h1-4,7-8,12H,5-6,9H2,(H,16,21)(H,17,18)(H,19,20)
InChIKeyXMRYSAZXOUGJTO-UHFFFAOYSA-N
XLogP0.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.68
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]phenyl]prop-2-enoic acid
CID 76907392
3-[3-[(oxane-4-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906033
3-[5-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033836
(2R)-N-[[3-(methylsulfamoyl)phenyl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 34687941
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
5-oxo-N-[(E)-4-phenylbut-3-enyl]pyrrolidine-2-carboxamide
CID 110667574
N-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110471718
N-[(3-acetamido-4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110794394
N-[(4-tert-butylphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793335
3-[3-[(1H-pyrrole-2-carbonylamino)methyl]phenyl]prop-2-enoic acid
CID 76906056
N-[(3-methylphenyl)methyl]-5-oxomorpholine-3-carboxamide
CID 110696705
N-[(3-ethyl-4-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110793891

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76906010) is 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(CNC(=O)C2CCC(=O)N2)c1.
What is the InChIKey of 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is XMRYSAZXOUGJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c18-13-6-5-12(17-13)15(21)16-9-11-3-1-2-10(8-11)4-7-14(19)20/h1-4,7-8,12H,5-6,9H2,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[(5-oxopyrrolidine-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 288.30 g/mol, XLogP of 0.68, 5 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]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).