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

C22H31N3O4 — CID 108560646

IUPACbutyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C22H31N3O4/c1-2-3-13-29-22(28)24-11-9-19(10-12-24)23-21(27)18-14-20(26)25(16-18)15-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-16H2,1H3,(H,23,27)
InChIKeyRYLQVDFGBAUGNG-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.55
Rot. Bonds7

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

butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 108560646) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate
PubChem CID108560646
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namebutyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1
InChIInChI=1S/C22H31N3O4/c1-2-3-13-29-22(28)24-11-9-19(10-12-24)23-21(27)18-14-20(26)25(16-18)15-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-16H2,1H3,(H,23,27)
InChIKeyRYLQVDFGBAUGNG-UHFFFAOYSA-N
XLogP2.55
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]pentanamide
CID 108555513
1-benzyl-5-oxo-N-[1-(pyridine-2-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 108552482
butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]benzoate
CID 18170420
N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 42656174
(3S)-N-(1-benzylpiperidin-4-yl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 39354010
(3S)-1-benzyl-N-(4-butoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124523040
N-(1-benzylpiperidin-4-yl)-1-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 108800210
1-benzyl-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one
CID 119561502
(3S)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 95282393
butyl 4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 108562788
N-(1-benzylpiperidin-4-yl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 53181864
butyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559396

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate (CID 108560646) is butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)CC1.
What is the InChIKey of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is RYLQVDFGBAUGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-2-3-13-29-22(28)24-11-9-19(10-12-24)23-21(27)18-14-20(26)25(16-18)15-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-16H2,1H3,(H,23,27).
What are the key properties of butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate?
butyl 4-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.55, 7 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]piperidine-1-carboxylate is sourced from PubChem (CID 108560646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).