1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide

C23H32N2O4 — CID 60608683

IUPAC1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C23H32N2O4/c1-22(2,3)15-20(26)25-13-7-8-17(25)21(27)24-16-9-10-18-19(14-16)29-23(28-18)11-5-4-6-12-23/h9-10,14,17H,4-8,11-13,15H2,1-3H3,(H,24,27)
InChIKeyACLQAMNEOYCYNY-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.48
Rot. Bonds3

About 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide

1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide (PubChem CID 60608683) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
PubChem CID60608683
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
SMILESCC(C)(C)CC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C23H32N2O4/c1-22(2,3)15-20(26)25-13-7-8-17(25)21(27)24-16-9-10-18-19(14-16)29-23(28-18)11-5-4-6-12-23/h9-10,14,17H,4-8,11-13,15H2,1-3H3,(H,24,27)
InChIKeyACLQAMNEOYCYNY-UHFFFAOYSA-N
XLogP4.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide 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

(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide
CID 94589763
4-[[1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]-2-methylbenzoic acid
CID 119240410
1-(3,3-dimethylbutanoyl)-N-phenylpyrrolidine-2-carboxamide
CID 134005373
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 120566139
(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-1-carboxamide
CID 97074871
2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 30955540
1-(4-fluorobenzoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpiperidine-3-carboxamide
CID 55462008
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
(2S)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 94210182
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318
3-(cyclopropanecarbonylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 29293266

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide (CID 60608683) is 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide is CC(C)(C)CC(=O)N1CCCC1C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide?
The InChIKey is ACLQAMNEOYCYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-22(2,3)15-20(26)25-13-7-8-17(25)21(27)24-16-9-10-18-19(14-16)29-23(28-18)11-5-4-6-12-23/h9-10,14,17H,4-8,11-13,15H2,1-3H3,(H,24,27).
What are the key properties of 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide?
1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 60608683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).