methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate

C18H22N2O4 — CID 146099845

IUPACmethyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C18H22N2O4/c1-24-17(22)9-5-6-10-19-18(23)15-11-16(21)20(13-15)12-14-7-3-2-4-8-14/h2-5,7-9,15H,6,10-13H2,1H3,(H,19,23)/b9-5+
InChIKeyJLRONHXSEOGKGQ-WEVVVXLNSA-N
MW330.38 g/mol
LogP1.27
Rot. Bonds7

About methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate

methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate (PubChem CID 146099845) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate
PubChem CID146099845
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate
SMILESCOC(=O)/C=C/CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C18H22N2O4/c1-24-17(22)9-5-6-10-19-18(23)15-11-16(21)20(13-15)12-14-7-3-2-4-8-14/h2-5,7-9,15H,6,10-13H2,1H3,(H,19,23)/b9-5+
InChIKeyJLRONHXSEOGKGQ-WEVVVXLNSA-N
XLogP1.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-5-[[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]amino]pent-2-enoate
CID 146099920
1-benzyl-N-[3-(methylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 119431391
1-benzyl-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18074627
(3S)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-(3-phenylpropyl)pyrrolidine-3-carboxamide
CID 93017903
(3S)-1-benzyl-N-[2-(methanesulfonamido)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 36903548
1-benzyl-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 4827205
N-benzyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109695
1-benzyl-N-[2-(diethylcarbamoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572365
1-[(4-chlorophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113183699
1-benzyl-N-[2-(3-chloropropanoylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572361
methyl 2-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 41118744
1-benzyl-N-[2-(furan-2-carbonylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108539005

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate?
The IUPAC name of methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate (CID 146099845) is methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate is COC(=O)/C=C/CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate?
The InChIKey is JLRONHXSEOGKGQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-17(22)9-5-6-10-19-18(23)15-11-16(21)20(13-15)12-14-7-3-2-4-8-14/h2-5,7-9,15H,6,10-13H2,1H3,(H,19,23)/b9-5+.
What are the key properties of methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate?
methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]pent-2-enoate is sourced from PubChem (CID 146099845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).