1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine

C19H22N2O3 — CID 134162701

IUPAC1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
SMILESCCOc1ccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O3/c1-2-24-17-10-8-16(9-11-17)18-13-20(14-19(18)21(22)23)12-15-6-4-3-5-7-15/h3-11,18-19H,2,12-14H2,1H3
InChIKeyJQVQJLFBZBCTSQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.33
Rot. Bonds6

About 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine

1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine (PubChem CID 134162701) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
PubChem CID134162701
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
SMILESCCOc1ccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O3/c1-2-24-17-10-8-16(9-11-17)18-13-20(14-19(18)21(22)23)12-15-6-4-3-5-7-15/h3-11,18-19H,2,12-14H2,1H3
InChIKeyJQVQJLFBZBCTSQ-UHFFFAOYSA-N
XLogP3.33
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
N,1-dibenzyl-3-(4-ethoxyphenyl)piperidin-4-amine
CID 6488319
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
1-benzyl-3-nitro-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 134162709
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
CID 134162697
ethyl 2-(1-benzyl-4-nitropyrrolidin-3-yl)acetate
CID 14810116
(1-benzyl-4-nitropyrrolidin-3-yl) butanoate
CID 174495151
1-[(1S)-2-nitrocyclopropyl]-4-phenylmethoxybenzene
CID 134350485

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine?
The IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine (CID 134162701) is 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine.
What is the SMILES notation for 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine?
The canonical SMILES for 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine is CCOc1ccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine?
The InChIKey is JQVQJLFBZBCTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-24-17-10-8-16(9-11-17)18-13-20(14-19(18)21(22)23)12-15-6-4-3-5-7-15/h3-11,18-19H,2,12-14H2,1H3.
What are the key properties of 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine?
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine has a molecular weight of 326.40 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine is sourced from PubChem (CID 134162701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).