(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine

C18H19FN2O2 — CID 71272804

IUPAC(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
SMILESCc1ccc(F)c([C@H]2CN(Cc3ccccc3)CC2[N+](=O)[O-])c1
InChIInChI=1S/C18H19FN2O2/c1-13-7-8-17(19)15(9-13)16-11-20(12-18(16)21(22)23)10-14-5-3-2-4-6-14/h2-9,16,18H,10-12H2,1H3/t16-,18?/m1/s1
InChIKeySUPISCIXKMERDE-PYUWXLGESA-N
MW314.36 g/mol
LogP3.38
Rot. Bonds4

About (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine

(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine (PubChem CID 71272804) has the molecular formula C18H19FN2O2 and a molecular weight of 314.36 g/mol. Its IUPAC name is (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
PubChem CID71272804
Molecular FormulaC18H19FN2O2
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
SMILESCc1ccc(F)c([C@H]2CN(Cc3ccccc3)CC2[N+](=O)[O-])c1
InChIInChI=1S/C18H19FN2O2/c1-13-7-8-17(19)15(9-13)16-11-20(12-18(16)21(22)23)10-14-5-3-2-4-6-14/h2-9,16,18H,10-12H2,1H3/t16-,18?/m1/s1
InChIKeySUPISCIXKMERDE-PYUWXLGESA-N
XLogP3.38
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 53.38
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
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
CID 66606359
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
1-benzyl-3-(2,3-dimethoxyphenyl)-4-nitropyrrolidine
CID 134162697
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705
1-benzyl-3-nitro-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 134162709

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine?
The IUPAC name of (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine (CID 71272804) is (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine.
What is the SMILES notation for (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine?
The canonical SMILES for (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine is Cc1ccc(F)c([C@H]2CN(Cc3ccccc3)CC2[N+](=O)[O-])c1.
What is the InChIKey of (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine?
The InChIKey is SUPISCIXKMERDE-PYUWXLGESA-N. The full InChI is InChI=1S/C18H19FN2O2/c1-13-7-8-17(19)15(9-13)16-11-20(12-18(16)21(22)23)10-14-5-3-2-4-6-14/h2-9,16,18H,10-12H2,1H3/t16-,18?/m1/s1.
What are the key properties of (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine?
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine has a molecular weight of 314.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine is sourced from PubChem (CID 71272804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).