(2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide

C20H22N4O6 — CID 7441407

IUPAC(2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1cccc(OC)c1NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-29-16-10-5-11-17(30-2)18(16)22-19(25)15-9-6-12-23(15)20(26)21-13-7-3-4-8-14(13)24(27)28/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,21,26)(H,22,25)/t15-/m0/s1
InChIKeyJZEOTEDHXMSHOY-HNNXBMFYSA-N
MW414.42 g/mol
LogP3.25
Rot. Bonds6

About (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide

(2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 7441407) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID7441407
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name(2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
SMILESCOc1cccc(OC)c1NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O6/c1-29-16-10-5-11-17(30-2)18(16)22-19(25)15-9-6-12-23(15)20(26)21-13-7-3-4-8-14(13)24(27)28/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,21,26)(H,22,25)/t15-/m0/s1
InChIKeyJZEOTEDHXMSHOY-HNNXBMFYSA-N
XLogP3.25
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,6-dimethylphenyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219774
(2R)-2-N-(2,6-dimethylphenyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468862
(2R)-2-N-(3-methylbutyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 7441368
(2S)-2-N-(3-ethoxypropyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide
CID 7441391
(2R)-1-N-(3-chlorophenyl)-2-N-(2,6-dimethoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 51508333
1-N-(2-methoxyphenyl)-2-N-(3-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 3219712
(2R)-2-N-(2,4-dimethoxyphenyl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468706
(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
(2S)-1-N-cyclohexyl-2-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 1468739
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
phenyl (2R)-2-[(2-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 800862
2-N-(1,3-benzodioxol-5-yl)-1-N-(2-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 646276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide (CID 7441407) is (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide is COc1cccc(OC)c1NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is JZEOTEDHXMSHOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-29-16-10-5-11-17(30-2)18(16)22-19(25)15-9-6-12-23(15)20(26)21-13-7-3-4-8-14(13)24(27)28/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,21,26)(H,22,25)/t15-/m0/s1.
What are the key properties of (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 414.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-(2,6-dimethoxyphenyl)-1-N-(2-nitrophenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 7441407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).