(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid

C17H20N2O4 — CID 120692659

IUPAC(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-3-8-14(17(22)23)18-16(21)12-6-4-7-13(11-12)19-10-5-9-15(19)20/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,18,21)(H,22,23)/b3-2+
InChIKeyOWWCJNSMNKYDNL-NSCUHMNNSA-N
MW316.36 g/mol
LogP1.96
Rot. Bonds6

About (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid

(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid (PubChem CID 120692659) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid
PubChem CID120692659
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)O
InChIInChI=1S/C17H20N2O4/c1-2-3-8-14(17(22)23)18-16(21)12-6-4-7-13(11-12)19-10-5-9-15(19)20/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,18,21)(H,22,23)/b3-2+
InChIKeyOWWCJNSMNKYDNL-NSCUHMNNSA-N
XLogP1.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]butanedioate
CID 95742879
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9470704
2-cyclopropyl-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetic acid
CID 119213332
(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid
CID 120693628
(3R)-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 51521923
N-[1-(4-bromophenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 55395402
N-[1-(2-methylphenyl)propyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 133199704
dimethyl-[(2R)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-phenylethyl]azanium
CID 8938357
N-(2-benzamidoethyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110309392
N-[1-(4-ethylphenyl)ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 46654034
N-[(1S)-2-(diethylamino)-2-oxo-1-phenylethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110306227
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid (CID 120692659) is (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)O.
What is the InChIKey of (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
The InChIKey is OWWCJNSMNKYDNL-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-3-8-14(17(22)23)18-16(21)12-6-4-7-13(11-12)19-10-5-9-15(19)20/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,18,21)(H,22,23)/b3-2+.
What are the key properties of (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid?
(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid has a molecular weight of 316.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).