(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine

C12H13F3N2O2 — CID 51777252

IUPAC(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-16(8-11(10)17(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeyDPEGQJIXKNZUDJ-GHMZBOCLSA-N
MW274.24 g/mol
LogP2.33
Rot. Bonds3

About (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine

(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine (PubChem CID 51777252) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
PubChem CID51777252
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
SMILESO=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-16(8-11(10)17(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1
InChIKeyDPEGQJIXKNZUDJ-GHMZBOCLSA-N
XLogP2.33
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.33
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,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
1-benzyl-3-nitro-4-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 134162709
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724
(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90405960
(3S)-1-benzyl-3-(2-fluoro-5-methylphenyl)-4-nitropyrrolidine
CID 71272804
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine?
The IUPAC name of (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine (CID 51777252) is (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine is O=[N+]([O-])[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine?
The InChIKey is DPEGQJIXKNZUDJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)10-7-16(8-11(10)17(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine?
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine has a molecular weight of 274.24 g/mol, XLogP of 2.33, 3 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-nitro-4-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 51777252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).