1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide

C21H31N3O3 — CID 108572335

IUPAC1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)c1ccc(C(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C21H31N3O3/c1-14(2)15-6-8-16(9-7-15)19(26)22-10-11-23-20(27)17-12-18(25)24(13-17)21(3,4)5/h6-9,14,17H,10-13H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyZVDHWPJREYVMJF-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.30
Rot. Bonds6

About 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide

1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide (PubChem CID 108572335) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
PubChem CID108572335
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide
SMILESCC(C)c1ccc(C(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1
InChIInChI=1S/C21H31N3O3/c1-14(2)15-6-8-16(9-7-15)19(26)22-10-11-23-20(27)17-12-18(25)24(13-17)21(3,4)5/h6-9,14,17H,10-13H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyZVDHWPJREYVMJF-UHFFFAOYSA-N
XLogP2.30
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538210
1-tert-butyl-N-[2-[(2,6-dimethoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108538746
N-[2-[(4-tert-butylbenzoyl)amino]ethyl]-5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 108540900
1-tert-butyl-N-[2-[(2,4-difluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108572321
1-tert-butyl-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 18885871
1-tert-butyl-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108541015
N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108537890
(3S)-1-tert-butyl-N-[3-(2-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 97121539
1-tert-butyl-N-[3-(4-fluorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 70741168
(3R)-1-tert-butyl-N-[2-[4-(dimethylamino)phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 97118651
1-tert-butyl-N-[2-(2,3-dichlorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 70736946
(3S)-1-tert-butyl-5-oxo-N-(3-pyridin-4-ylpropyl)pyrrolidine-3-carboxamide
CID 97110470

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide (CID 108572335) is 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide is CC(C)c1ccc(C(=O)NCCNC(=O)C2CC(=O)N(C(C)(C)C)C2)cc1.
What is the InChIKey of 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is ZVDHWPJREYVMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)15-6-8-16(9-7-15)19(26)22-10-11-23-20(27)17-12-18(25)24(13-17)21(3,4)5/h6-9,14,17H,10-13H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide?
1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-oxo-N-[2-[(4-propan-2-ylbenzoyl)amino]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 108572335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).