methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate

C18H22N2O4 — CID 167921218

IUPACmethyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1
InChIInChI=1S/C18H22N2O4/c1-13(14-7-4-3-5-8-14)20-12-15(11-16(20)21)18(23)19-10-6-9-17(22)24-2/h3-9,13,15H,10-12H2,1-2H3,(H,19,23)/b9-6+
InChIKeyUFMHJVCGQFHFAV-RMKNXTFCSA-N
MW330.38 g/mol
LogP1.44
Rot. Bonds6

About methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate

methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate (PubChem CID 167921218) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate
PubChem CID167921218
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1
InChIInChI=1S/C18H22N2O4/c1-13(14-7-4-3-5-8-14)20-12-15(11-16(20)21)18(23)19-10-6-9-17(22)24-2/h3-9,13,15H,10-12H2,1-2H3,(H,19,23)/b9-6+
InChIKeyUFMHJVCGQFHFAV-RMKNXTFCSA-N
XLogP1.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methylpropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540941
N-(2-aminoethyl)-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119381978
N-[2-(2-chloropropanoylamino)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108572284
(3R)-5-oxo-1-[(1R)-1-phenylethyl]-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 9465248
5-oxo-1-(1-phenylethyl)-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 113183406
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 120945493
(3R)-N-(4-acetamidophenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9004802
(3S)-N-(2-ethylphenyl)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 8570864
(3S)-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 95134283
(3R)-N-[2-(2-ethylanilino)-2-oxoethyl]-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 40938053
(3R)-5-oxo-N-(4-phenoxyphenyl)-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 124523029
N-[2-(4-aminophenyl)ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 119547411

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate (CID 167921218) is methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CC(=O)N(C(C)c2ccccc2)C1.
What is the InChIKey of methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
The InChIKey is UFMHJVCGQFHFAV-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(14-7-4-3-5-8-14)20-12-15(11-16(20)21)18(23)19-10-6-9-17(22)24-2/h3-9,13,15H,10-12H2,1-2H3,(H,19,23)/b9-6+.
What are the key properties of methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 167921218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).