tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate

C10H15F2NO3 — CID 86775147

IUPACtert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2C1C2(F)F
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(14)13-4-5-15-7-6(13)10(7,11)12/h6-7H,4-5H2,1-3H3
InChIKeyOUBSHAWQVGZKGP-UHFFFAOYSA-N
MW235.23 g/mol
LogP1.64
Rot. Bonds

About tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate

tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate (PubChem CID 86775147) has the molecular formula C10H15F2NO3 and a molecular weight of 235.23 g/mol. Its IUPAC name is tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
PubChem CID86775147
Molecular FormulaC10H15F2NO3
Molecular Weight235.23 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC2C1C2(F)F
InChIInChI=1S/C10H15F2NO3/c1-9(2,3)16-8(14)13-4-5-15-7-6(13)10(7,11)12/h6-7H,4-5H2,1-3H3
InChIKeyOUBSHAWQVGZKGP-UHFFFAOYSA-N
XLogP1.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The IUPAC name of tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate (CID 86775147) is tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The canonical SMILES for tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CCOC2C1C2(F)F.
What is the InChIKey of tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The InChIKey is OUBSHAWQVGZKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO3/c1-9(2,3)16-8(14)13-4-5-15-7-6(13)10(7,11)12/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate has a molecular weight of 235.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate is sourced from PubChem (CID 86775147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).