(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide

C20H26N2O4 — CID 94589763

IUPAC(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H26N2O4/c1-13(2)19(24)22-11-5-6-15(22)18(23)21-14-7-8-16-17(12-14)26-20(25-16)9-3-4-10-20/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyXBXLVVQQJGHYCE-HNNXBMFYSA-N
MW358.44 g/mol
LogP3.31
Rot. Bonds3

About (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide

(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide (PubChem CID 94589763) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide
PubChem CID94589763
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C20H26N2O4/c1-13(2)19(24)22-11-5-6-15(22)18(23)21-14-7-8-16-17(12-14)26-20(25-16)9-3-4-10-20/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,21,23)/t15-/m0/s1
InChIKeyXBXLVVQQJGHYCE-HNNXBMFYSA-N
XLogP3.31
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-dimethylbutanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-2-carboxamide
CID 60608683
(2S)-N-(4-chlorophenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 110286200
N-[4-(diethylamino)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527411
1-(2-methylpropanoyl)-N-(4-phenyldiazenylphenyl)pyrrolidine-2-carboxamide
CID 60527303
1-(2-methylpropanoyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)pyrrolidine-2-carboxamide
CID 86872705
1-(2-methylpropanoyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55875608
2-pyridin-4-yl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyrrolidine-1-carboxamide
CID 86988125
(2S)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yloxolane-2-carboxamide
CID 29365241
(2R)-N-[4-(azepan-1-yl)phenyl]-1-(2-methylpropanoyl)piperidine-2-carboxamide
CID 94621419
N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 55874024
1-[2-(3-methylpiperidin-1-yl)propyl]-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55696095
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide (CID 94589763) is (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide is CC(C)C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide?
The InChIKey is XBXLVVQQJGHYCE-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(2)19(24)22-11-5-6-15(22)18(23)21-14-7-8-16-17(12-14)26-20(25-16)9-3-4-10-20/h7-8,12-13,15H,3-6,9-11H2,1-2H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide?
(2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylpropanoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 94589763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).