butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate

C23H26N2O4 — CID 18170420

IUPACbutyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H26N2O4/c1-2-3-13-29-23(28)18-9-11-20(12-10-18)24-22(27)19-14-21(26)25(16-19)15-17-7-5-4-6-8-17/h4-12,19H,2-3,13-16H2,1H3,(H,24,27)
InChIKeyWFIVBJZOWCDQGJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.63
Rot. Bonds8

About butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate

butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate (PubChem CID 18170420) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
PubChem CID18170420
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namebutyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1
InChIInChI=1S/C23H26N2O4/c1-2-3-13-29-23(28)18-9-11-20(12-10-18)24-22(27)19-14-21(26)25(16-19)15-17-7-5-4-6-8-17/h4-12,19H,2-3,13-16H2,1H3,(H,24,27)
InChIKeyWFIVBJZOWCDQGJ-UHFFFAOYSA-N
XLogP3.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885570
(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523040
methyl 4-[[(3R)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018544
methyl 4-[[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8018551
ethyl 4-[[(3R)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 8885474
(3R)-1-benzyl-N-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40606403
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
(3R)-1-[(4-methoxyphenyl)methyl]-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 35672749
propyl 4-[[1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 108800269
butyl 4-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004965
(3R)-1-benzyl-N-[4-(difluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 8502653
N-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46109700

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate (CID 18170420) is butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1.
What is the InChIKey of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
The InChIKey is WFIVBJZOWCDQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-3-13-29-23(28)18-9-11-20(12-10-18)24-22(27)19-14-21(26)25(16-19)15-17-7-5-4-6-8-17/h4-12,19H,2-3,13-16H2,1H3,(H,24,27).
What are the key properties of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate?
butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate has a molecular weight of 394.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 18170420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).