(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine

C18H20N2O2 — CID 66940986

IUPAC(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
SMILESCc1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O2/c1-14-7-5-6-10-16(14)17-12-19(13-18(17)20(21)22)11-15-8-3-2-4-9-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyQBFJVQZMAWYXNS-ZWKOTPCHSA-N
MW296.37 g/mol
LogP3.24
Rot. Bonds4

About (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine

(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine (PubChem CID 66940986) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
PubChem CID66940986
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
SMILESCc1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@H]1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O2/c1-14-7-5-6-10-16(14)17-12-19(13-18(17)20(21)22)11-15-8-3-2-4-9-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyQBFJVQZMAWYXNS-ZWKOTPCHSA-N
XLogP3.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.24
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

1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
CID 134162697
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
(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-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
CID 66606359

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine?
The IUPAC name of (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine (CID 66940986) is (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine.
What is the SMILES notation for (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine?
The canonical SMILES for (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine is Cc1ccccc1[C@@H]1CN(Cc2ccccc2)C[C@H]1[N+](=O)[O-].
What is the InChIKey of (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine?
The InChIKey is QBFJVQZMAWYXNS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-14-7-5-6-10-16(14)17-12-19(13-18(17)20(21)22)11-15-8-3-2-4-9-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine?
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine has a molecular weight of 296.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine is sourced from PubChem (CID 66940986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).