1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide

C17H22N2O4 — CID 91955505

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c1-17(2,3)18-16(21)12-5-7-15(20)19(12)9-11-4-6-13-14(8-11)23-10-22-13/h4,6,8,12H,5,7,9-10H2,1-3H3,(H,18,21)
InChIKeyILMZCZBHSGATNX-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.82
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide

1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955505) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
PubChem CID91955505
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O4/c1-17(2,3)18-16(21)12-5-7-15(20)19(12)9-11-4-6-13-14(8-11)23-10-22-13/h4,6,8,12H,5,7,9-10H2,1-3H3,(H,18,21)
InChIKeyILMZCZBHSGATNX-UHFFFAOYSA-N
XLogP1.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
1-(1,3-benzodioxol-5-ylmethyl)-N-cycloheptyl-5-oxopyrrolidine-2-carboxamide
CID 91955262
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-pentan-2-ylpyrrolidine-2-carboxamide
CID 91955532
1-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955360
1-(1,3-benzodioxol-5-ylmethyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955363
1-(1,3-benzodioxol-5-ylmethyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 91955285
1-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 91955462
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxyethyl)-N-methyl-5-oxopyrrolidine-2-carboxamide
CID 91955498
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-2-carboxamide
CID 91955432
1-(1,3-benzodioxol-5-ylmethyl)-5-oxo-N-(2-pentan-3-ylpyrazol-3-yl)pyrrolidine-2-carboxamide
CID 91955273
1-(1,3-benzodioxol-5-ylmethyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 91955201
1-(1,3-benzodioxol-5-ylmethyl)-N-(3-morpholin-4-ylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 91955471

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide (CID 91955505) is 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide is CC(C)(C)NC(=O)C1CCC(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is ILMZCZBHSGATNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-17(2,3)18-16(21)12-5-7-15(20)19(12)9-11-4-6-13-14(8-11)23-10-22-13/h4,6,8,12H,5,7,9-10H2,1-3H3,(H,18,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide?
1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 318.37 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).