tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate

C13H16FNO2 — CID 86767337

IUPACtert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-13(2,3)17-12(16)11-10(15-11)8-5-4-6-9(14)7-8/h4-7,10-11,15H,1-3H3/t10-,11-/m1/s1
InChIKeyFOATVYJZLYYGOO-GHMZBOCLSA-N
MW237.27 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate

tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate (PubChem CID 86767337) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
PubChem CID86767337
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Nametert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-13(2,3)17-12(16)11-10(15-11)8-5-4-6-9(14)7-8/h4-7,10-11,15H,1-3H3/t10-,11-/m1/s1
InChIKeyFOATVYJZLYYGOO-GHMZBOCLSA-N
XLogP2.18
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 146012805
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl 2-(3-fluorobenzoyl)cyclopropane-1-carboxylate
CID 54203186
methyl 2-(3-fluorophenyl)azetidine-3-carboxylate
CID 105462663
ditert-butyl (1R,2R,3R,4R)-2-(3-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1236228
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
tert-butyl (7Z)-4-(3-fluorophenyl)-7-[(3-fluorophenyl)methylidene]-6-oxo-1-phenyl-9-thia-2-azaspiro[4.5]decane-3-carboxylate
CID 156633668
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 3-(3-fluorophenyl)-1,2-oxazolidine-2-carboxylate
CID 129188867
tert-butyl (2R,3S,4S,5R)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylate
CID 135027204
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
4-(3-fluorophenyl)-3-methylazetidin-2-one
CID 114873177

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate (CID 86767337) is tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1N[C@@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate?
The InChIKey is FOATVYJZLYYGOO-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(2,3)17-12(16)11-10(15-11)8-5-4-6-9(14)7-8/h4-7,10-11,15H,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate?
tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(3-fluorophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 86767337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).