(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide

C21H25N3O4 — CID 1468769

IUPAC(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-11-10-16(13-19(18)28-2)23-20(25)17-9-6-12-24(17)21(26)22-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyGBHWIANYHIUOQQ-KRWDZBQOSA-N
MW383.45 g/mol
LogP3.02
Rot. Bonds6

About (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide

(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 1468769) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID1468769
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C21H25N3O4/c1-27-18-11-10-16(13-19(18)28-2)23-20(25)17-9-6-12-24(17)21(26)22-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1
InChIKeyGBHWIANYHIUOQQ-KRWDZBQOSA-N
XLogP3.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-benzyl-2-N-(3,5-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219752
1-N-benzyl-2-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219635
(2R)-2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 1468785
2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 649014
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
(2S)-1-N-benzyl-2-N-[(4-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
CID 1468781
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-N-benzyl-2-N-(2-chlorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219746
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
2-N-[(4-methoxyphenyl)methyl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 43814318
(2S)-1-N-benzyl-2-N-(2-methylpropyl)pyrrolidine-1,2-dicarboxamide
CID 1468506
1-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61208248

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide (CID 1468769) is (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is GBHWIANYHIUOQQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-27-18-11-10-16(13-19(18)28-2)23-20(25)17-9-6-12-24(17)21(26)22-14-15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3,(H,22,26)(H,23,25)/t17-/m0/s1.
What are the key properties of (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 383.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-benzyl-2-N-(3,4-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 1468769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).