1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine

C20H24N2O2 — CID 134162705

IUPAC1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
SMILESCC(C)c1ccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O2/c1-15(2)17-8-10-18(11-9-17)19-13-21(14-20(19)22(23)24)12-16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3
InChIKeyZMOWAOKJGFDNQT-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.05
Rot. Bonds5

About 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine

1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine (PubChem CID 134162705) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
PubChem CID134162705
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
SMILESCC(C)c1ccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O2/c1-15(2)17-8-10-18(11-9-17)19-13-21(14-20(19)22(23)24)12-16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3
InChIKeyZMOWAOKJGFDNQT-UHFFFAOYSA-N
XLogP4.05
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
1-benzyl-3-nitro-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 134162709
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724
(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90405960
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine?
The IUPAC name of 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine (CID 134162705) is 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine.
What is the SMILES notation for 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine?
The canonical SMILES for 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine is CC(C)c1ccc(C2CN(Cc3ccccc3)CC2[N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine?
The InChIKey is ZMOWAOKJGFDNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-15(2)17-8-10-18(11-9-17)19-13-21(14-20(19)22(23)24)12-16-6-4-3-5-7-16/h3-11,15,19-20H,12-14H2,1-2H3.
What are the key properties of 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine?
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine has a molecular weight of 324.42 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine is sourced from PubChem (CID 134162705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).