3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate

C13H17ClF3NO4 — CID 165439062

IUPAC3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C(=O)OCCl)C[C@@]2(C(F)(F)F)C1
InChIInChI=1S/C13H17ClF3NO4/c1-10(2,3)22-9(20)18-5-11(8(19)21-7-14)4-12(11,6-18)13(15,16)17/h4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeySTIBAWJWKVDBNP-VXGBXAGGSA-N
MW343.73 g/mol
LogP2.92
Rot. Bonds2

About 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate

3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate (PubChem CID 165439062) has the molecular formula C13H17ClF3NO4 and a molecular weight of 343.73 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
PubChem CID165439062
Molecular FormulaC13H17ClF3NO4
Molecular Weight343.73 g/mol
Exact Mass343.08
IUPAC Name3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(C(=O)OCCl)C[C@@]2(C(F)(F)F)C1
InChIInChI=1S/C13H17ClF3NO4/c1-10(2,3)22-9(20)18-5-11(8(19)21-7-14)4-12(11,6-18)13(15,16)17/h4-7H2,1-3H3/t11-,12-/m1/s1
InChIKeySTIBAWJWKVDBNP-VXGBXAGGSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-O-tert-butyl 1-O-(1,3-dioxoisoindol-2-yl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 178202353
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
1-O-tert-butyl 3-O-ethyl 3-(1-aminocyclopropyl)azetidine-1,3-dicarboxylate
CID 59558418
1-O-tert-butyl 3-O-(chloromethyl) 3-ethylpyrrolidine-1,3-dicarboxylate
CID 165439576
2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 165440416
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
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2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
CID 165440450
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-fluoro-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 118798667
CID 176582761
CID 176582761
1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
CID 155592238
tert-butyl 3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130003362

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate (CID 165439062) is 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@]2(C(=O)OCCl)C[C@@]2(C(F)(F)F)C1.
What is the InChIKey of 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
The InChIKey is STIBAWJWKVDBNP-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H17ClF3NO4/c1-10(2,3)22-9(20)18-5-11(8(19)21-7-14)4-12(11,6-18)13(15,16)17/h4-7H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate?
3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate has a molecular weight of 343.73 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-(chloromethyl) (1R,5S)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate is sourced from PubChem (CID 165439062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).