(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H22N2O5 — CID 30251982

IUPAC(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H]1CC(=O)N(c3cccc(C)c3C)C1)OCO2
InChIInChI=1S/C22H22N2O5/c1-12-5-4-6-18(13(12)2)24-10-15(7-21(24)26)22(27)23-17-9-20-19(28-11-29-20)8-16(17)14(3)25/h4-6,8-9,15H,7,10-11H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyVPIULWWVVPABAB-HNNXBMFYSA-N
MW394.43 g/mol
LogP3.23
Rot. Bonds4

About (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 30251982) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID30251982
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)[C@H]1CC(=O)N(c3cccc(C)c3C)C1)OCO2
InChIInChI=1S/C22H22N2O5/c1-12-5-4-6-18(13(12)2)24-10-15(7-21(24)26)22(27)23-17-9-20-19(28-11-29-20)8-16(17)14(3)25/h4-6,8-9,15H,7,10-11H2,1-3H3,(H,23,27)/t15-/m0/s1
InChIKeyVPIULWWVVPABAB-HNNXBMFYSA-N
XLogP3.23
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997229
2-[2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]acetic acid
CID 119218549
(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51711534
(3S)-N-(3-chloro-2-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 41133153
1-(2,3-dimethylphenyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997101
(3R)-N-(4-acetylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8712792
(3S)-N-(2,4-dibromophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529075
(3R)-N-(2,4-dichlorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1332768
(3R)-N-(5-chloro-2-fluorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51532988
N-(3-acetamido-4-methylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55746681
N-(2,5-dichlorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997285
(3S)-1-(3-chloro-2-methylphenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1233393

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 30251982) is (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is CC(=O)c1cc2c(cc1NC(=O)[C@H]1CC(=O)N(c3cccc(C)c3C)C1)OCO2.
What is the InChIKey of (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VPIULWWVVPABAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-5-4-6-18(13(12)2)24-10-15(7-21(24)26)22(27)23-17-9-20-19(28-11-29-20)8-16(17)14(3)25/h4-6,8-9,15H,7,10-11H2,1-3H3,(H,23,27)/t15-/m0/s1.
What are the key properties of (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 30251982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).