(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide

C20H28N2O4 — CID 95353115

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H28N2O4/c1-19(2,3)11-20(4,5)21-18(24)13-8-17(23)22(10-13)14-6-7-15-16(9-14)26-12-25-15/h6-7,9,13H,8,10-12H2,1-5H3,(H,21,24)/t13-/m0/s1
InChIKeyABTLSIIZLCAVGQ-ZDUSSCGKSA-N
MW360.45 g/mol
LogP3.10
Rot. Bonds4

About (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide

(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide (PubChem CID 95353115) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
PubChem CID95353115
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
SMILESCC(C)(C)CC(C)(C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H28N2O4/c1-19(2,3)11-20(4,5)21-18(24)13-8-17(23)22(10-13)14-6-7-15-16(9-14)26-12-25-15/h6-7,9,13H,8,10-12H2,1-5H3,(H,21,24)/t13-/m0/s1
InChIKeyABTLSIIZLCAVGQ-ZDUSSCGKSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 47024185
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
1-(1,3-benzodioxol-5-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791335
2-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-sulfanylpropanoic acid
CID 108791296

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide (CID 95353115) is (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide is CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is ABTLSIIZLCAVGQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-19(2,3)11-20(4,5)21-18(24)13-8-17(23)22(10-13)14-6-7-15-16(9-14)26-12-25-15/h6-7,9,13H,8,10-12H2,1-5H3,(H,21,24)/t13-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide?
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 360.45 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 95353115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).