2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

C21H25N3O6 — CID 8832602

IUPAC2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C21H25N3O6/c1-28-15-7-9-19(29-2)16(12-15)18-5-4-10-23(18)13-21(25)22-17-8-6-14(24(26)27)11-20(17)30-3/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyZZPUPRSWCZWNLL-SFHVURJKSA-N
MW415.45 g/mol
LogP3.40
Rot. Bonds8

About 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 8832602) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
PubChem CID8832602
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
SMILESCOc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1
InChIInChI=1S/C21H25N3O6/c1-28-15-7-9-19(29-2)16(12-15)18-5-4-10-23(18)13-21(25)22-17-8-6-14(24(26)27)11-20(17)30-3/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyZZPUPRSWCZWNLL-SFHVURJKSA-N
XLogP3.40
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
CID 8835179
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8833628
N-(2-chloro-4-fluorophenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 16566283
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 8831276
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-phenylphenyl)acetamide
CID 8832997
N-(5-chloro-2-methylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8831667
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 8832070
N-(2-methoxy-5-nitrophenyl)-2-[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]acetamide
CID 8973112
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
N-(2,6-diethylphenyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8832055
4-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]-N-methylbenzamide
CID 8833892

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 8832602) is 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
The InChIKey is ZZPUPRSWCZWNLL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-15-7-9-19(29-2)16(12-15)18-5-4-10-23(18)13-21(25)22-17-8-6-14(24(26)27)11-20(17)30-3/h6-9,11-12,18H,4-5,10,13H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 415.45 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 8832602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).