2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C13H21F2NO2 — CID 59598971

IUPAC2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)C1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C13H21F2NO2/c1-8(2)9-5-10-3-4-11(6-9)16(10)13(17)18-7-12(14)15/h8-12H,3-7H2,1-2H3
InChIKeyZARRUYAZXJABKU-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.29
Rot. Bonds3

About 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 59598971) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID59598971
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)C1CC2CCC(C1)N2C(=O)OCC(F)F
InChIInChI=1S/C13H21F2NO2/c1-8(2)9-5-10-3-4-11(6-9)16(10)13(17)18-7-12(14)15/h8-12H,3-7H2,1-2H3
InChIKeyZARRUYAZXJABKU-UHFFFAOYSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 59598971) is 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)C1CC2CCC(C1)N2C(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZARRUYAZXJABKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-8(2)9-5-10-3-4-11(6-9)16(10)13(17)18-7-12(14)15/h8-12H,3-7H2,1-2H3.
What are the key properties of 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 59598971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).