2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate

C13H17ClF3NO4 — CID 165440416

IUPAC2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C1C2(C(=O)OCCl)C(F)(F)F
InChIInChI=1S/C13H17ClF3NO4/c1-11(2,3)22-10(20)18-5-4-7-8(18)12(7,13(15,16)17)9(19)21-6-14/h7-8H,4-6H2,1-3H3
InChIKeyYVEXDFGKSARTGU-UHFFFAOYSA-N
MW343.73 g/mol
LogP2.91
Rot. Bonds2

About 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate

2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 165440416) has the molecular formula C13H17ClF3NO4 and a molecular weight of 343.73 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID165440416
Molecular FormulaC13H17ClF3NO4
Molecular Weight343.73 g/mol
Exact Mass343.08
IUPAC Name2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC2C1C2(C(=O)OCCl)C(F)(F)F
InChIInChI=1S/C13H17ClF3NO4/c1-11(2,3)22-10(20)18-5-4-7-8(18)12(7,13(15,16)17)9(19)21-6-14/h7-8H,4-6H2,1-3H3
InChIKeyYVEXDFGKSARTGU-UHFFFAOYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.73
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Related Compounds

(1S,5S,6S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 50986410
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 165438949
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
2-O-tert-butyl 7-O-(chloromethyl) 8,8-dimethyl-2-azabicyclo[4.2.0]octane-2,7-dicarboxylate
CID 165440777
2-O-tert-butyl 5-O-(chloromethyl) 2-azabicyclo[2.1.0]pentane-2,5-dicarboxylate
CID 165439812
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 98115602
tert-butyl 2-(chloromethyl)-3-fluoropyrrolidine-1-carboxylate
CID 25001209
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl 3-amino-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 82381493
tert-butyl (2R)-2-aminoazetidine-1-carboxylate
CID 25417768

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 165440416) is 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is CC(C)(C)OC(=O)N1CCC2C1C2(C(=O)OCCl)C(F)(F)F.
What is the InChIKey of 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is YVEXDFGKSARTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3NO4/c1-11(2,3)22-10(20)18-5-4-7-8(18)12(7,13(15,16)17)9(19)21-6-14/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate?
2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 343.73 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 165440416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).