1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine

C19H22N2O4 — CID 134162697

IUPAC1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
SMILESCOc1cccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])c1OC
InChIInChI=1S/C19H22N2O4/c1-24-18-10-6-9-15(19(18)25-2)16-12-20(13-17(16)21(22)23)11-14-7-4-3-5-8-14/h3-10,16-17H,11-13H2,1-2H3
InChIKeyZLFTXMNPOOAKPJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.95
Rot. Bonds6

About 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine

1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine (PubChem CID 134162697) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
PubChem CID134162697
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
SMILESCOc1cccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])c1OC
InChIInChI=1S/C19H22N2O4/c1-24-18-10-6-9-15(19(18)25-2)16-12-20(13-17(16)21(22)23)11-14-7-4-3-5-8-14/h3-10,16-17H,11-13H2,1-2H3
InChIKeyZLFTXMNPOOAKPJ-UHFFFAOYSA-N
XLogP2.95
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90405960
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine?
The IUPAC name of 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine (CID 134162697) is 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine.
What is the SMILES notation for 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine?
The canonical SMILES for 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine is COc1cccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])c1OC.
What is the InChIKey of 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine?
The InChIKey is ZLFTXMNPOOAKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-24-18-10-6-9-15(19(18)25-2)16-12-20(13-17(16)21(22)23)11-14-7-4-3-5-8-14/h3-10,16-17H,11-13H2,1-2H3.
What are the key properties of 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine?
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine has a molecular weight of 342.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine is sourced from PubChem (CID 134162697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).