(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine

C17H17FN2O2 — CID 10447515

IUPAC(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
SMILESO=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c18-15-8-6-14(7-9-15)16-11-19(12-17(16)20(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/t16-,17+/m1/s1
InChIKeyYCDZWQNDXSITIX-SJORKVTESA-N
MW300.33 g/mol
LogP3.07
Rot. Bonds4

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

(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine (PubChem CID 10447515) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
PubChem CID10447515
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
SMILESO=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O2/c18-15-8-6-14(7-9-15)16-11-19(12-17(16)20(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/t16-,17+/m1/s1
InChIKeyYCDZWQNDXSITIX-SJORKVTESA-N
XLogP3.07
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 53.07
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-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705
1-benzyl-3-(4-ethoxyphenyl)-4-nitropyrrolidine
CID 134162701
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
1-benzyl-3-nitro-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 134162709
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(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
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
(3R,4R)-1-benzyl-4-(2-fluorophenyl)-3-nitropiperidine;hydrochloride
CID 66606359

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine?
The IUPAC name of (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine (CID 10447515) is (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine.
What is the SMILES notation for (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine?
The canonical SMILES for (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine is O=[N+]([O-])[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine?
The InChIKey is YCDZWQNDXSITIX-SJORKVTESA-N. The full InChI is InChI=1S/C17H17FN2O2/c18-15-8-6-14(7-9-15)16-11-19(12-17(16)20(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/t16-,17+/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine?
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine has a molecular weight of 300.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine is sourced from PubChem (CID 10447515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).