propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate

C9H13F2NO3 — CID 177327377

IUPACpropan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCC(C)OC(=O)N1CCOC2C1C2(F)F
InChIInChI=1S/C9H13F2NO3/c1-5(2)15-8(13)12-3-4-14-7-6(12)9(7,10)11/h5-7H,3-4H2,1-2H3
InChIKeyFRYRYOINFAZCAX-UHFFFAOYSA-N
MW221.20 g/mol
LogP1.25
Rot. Bonds1

About propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate

propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate (PubChem CID 177327377) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
PubChem CID177327377
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Namepropan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCC(C)OC(=O)N1CCOC2C1C2(F)F
InChIInChI=1S/C9H13F2NO3/c1-5(2)15-8(13)12-3-4-14-7-6(12)9(7,10)11/h5-7H,3-4H2,1-2H3
InChIKeyFRYRYOINFAZCAX-UHFFFAOYSA-N
XLogP1.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The IUPAC name of propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate (CID 177327377) is propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate.
What is the SMILES notation for propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The canonical SMILES for propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate is CC(C)OC(=O)N1CCOC2C1C2(F)F.
What is the InChIKey of propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The InChIKey is FRYRYOINFAZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-5(2)15-8(13)12-3-4-14-7-6(12)9(7,10)11/h5-7H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate has a molecular weight of 221.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate is sourced from PubChem (CID 177327377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).