2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine

C18H20N2O3 — CID 46266484

IUPAC2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
SMILESCOc1ccc(C2CCCN2Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O3/c1-23-17-9-7-15(8-10-17)18-6-3-11-19(18)13-14-4-2-5-16(12-14)20(21)22/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3
InChIKeyZBCPJIQSBHEQAC-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.94
Rot. Bonds5

About 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine

2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine (PubChem CID 46266484) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
PubChem CID46266484
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine
SMILESCOc1ccc(C2CCCN2Cc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H20N2O3/c1-23-17-9-7-15(8-10-17)18-6-3-11-19(18)13-14-4-2-5-16(12-14)20(21)22/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3
InChIKeyZBCPJIQSBHEQAC-UHFFFAOYSA-N
XLogP3.94
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.94
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

1-[(4-methoxy-3-nitrophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 87013517
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46407018
2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine
CID 20895862
2-(5-methylthiophen-2-yl)-1-[(3-nitrophenyl)methyl]pyrrolidine
CID 86953336
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
2-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrrolidine
CID 134001112
4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]pyridine
CID 127245045
[4-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 110008065
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine (CID 46266484) is 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine is COc1ccc(C2CCCN2Cc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
The InChIKey is ZBCPJIQSBHEQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-23-17-9-7-15(8-10-17)18-6-3-11-19(18)13-14-4-2-5-16(12-14)20(21)22/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine?
2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine has a molecular weight of 312.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(3-nitrophenyl)methyl]pyrrolidine is sourced from PubChem (CID 46266484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).