(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

C22H22N2O5 — CID 51711534

IUPAC(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@H](C(=O)Nc3cc4c(cc3C(C)=O)OCO4)CC2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-14-4-6-16(7-5-14)24-11-15(8-21(24)26)22(27)23-18-10-20-19(28-12-29-20)9-17(18)13(2)25/h4-7,9-10,15H,3,8,11-12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyWNOLUSXJKMSEJI-OAHLLOKOSA-N
MW394.43 g/mol
LogP3.17
Rot. Bonds5

About (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide

(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51711534) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID51711534
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCc1ccc(N2C[C@H](C(=O)Nc3cc4c(cc3C(C)=O)OCO4)CC2=O)cc1
InChIInChI=1S/C22H22N2O5/c1-3-14-4-6-16(7-5-14)24-11-15(8-21(24)26)22(27)23-18-10-20-19(28-12-29-20)9-17(18)13(2)25/h4-7,9-10,15H,3,8,11-12H2,1-2H3,(H,23,27)/t15-/m1/s1
InChIKeyWNOLUSXJKMSEJI-OAHLLOKOSA-N
XLogP3.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9399863
(3S)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 30251982
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997229
N-(6-amino-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 119618817
N-[2-(dimethylamino)phenyl]-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43063969
(3S)-1-(4-ethylphenyl)-N-(2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102168
(3R)-1-(4-ethylphenyl)-N-(2-fluoro-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 797987
1-(4-ethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 3116947
(3S)-N-(3-ethylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7935157
N-(3,5-dichlorophenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17081984
(3R)-1-(4-ethylphenyl)-N-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 680412
(3S)-N-(4-ethylphenyl)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 739797

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 51711534) is (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is CCc1ccc(N2C[C@H](C(=O)Nc3cc4c(cc3C(C)=O)OCO4)CC2=O)cc1.
What is the InChIKey of (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is WNOLUSXJKMSEJI-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-3-14-4-6-16(7-5-14)24-11-15(8-21(24)26)22(27)23-18-10-20-19(28-12-29-20)9-17(18)13(2)25/h4-7,9-10,15H,3,8,11-12H2,1-2H3,(H,23,27)/t15-/m1/s1.
What are the key properties of (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide?
(3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-acetyl-1,3-benzodioxol-5-yl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51711534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).