1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C19H17BrN2O4 — CID 108803770

IUPAC1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1Br
InChIInChI=1S/C19H17BrN2O4/c1-11-6-13(2-4-15(11)20)21-19(24)12-7-18(23)22(9-12)14-3-5-16-17(8-14)26-10-25-16/h2-6,8,12H,7,9-10H2,1H3,(H,21,24)
InChIKeyVGBXKTDGHSXQHM-UHFFFAOYSA-N
MW417.26 g/mol
LogP3.48
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 108803770) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID108803770
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1Br
InChIInChI=1S/C19H17BrN2O4/c1-11-6-13(2-4-15(11)20)21-19(24)12-7-18(23)22(9-12)14-3-5-16-17(8-14)26-10-25-16/h2-6,8,12H,7,9-10H2,1H3,(H,21,24)
InChIKeyVGBXKTDGHSXQHM-UHFFFAOYSA-N
XLogP3.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 46478169
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 84899063
(3S)-N-(4-bromo-3-methylphenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 35504330
1-(1,3-benzodioxol-5-yl)-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108743602
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42909279
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55674632
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 108803770) is 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1cc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)ccc1Br.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VGBXKTDGHSXQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-11-6-13(2-4-15(11)20)21-19(24)12-7-18(23)22(9-12)14-3-5-16-17(8-14)26-10-25-16/h2-6,8,12H,7,9-10H2,1H3,(H,21,24).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 417.26 g/mol, XLogP of 3.48, 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-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108803770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).