tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C13H19F3N2O3 — CID 164670346

IUPACtert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1CN(CC(F)(F)F)C2
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-9-4-8(10(18)19)5-17(6-9)7-13(14,15)16/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyIEQJSQUQHNQTIV-DTWKUNHWSA-N
MW308.30 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 164670346) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID164670346
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Nametert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1CN(CC(F)(F)F)C2
InChIInChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-9-4-8(10(18)19)5-17(6-9)7-13(14,15)16/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKeyIEQJSQUQHNQTIV-DTWKUNHWSA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 164670346) is tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1CN(CC(F)(F)F)C2.
What is the InChIKey of tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is IEQJSQUQHNQTIV-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-12(2,3)21-11(20)18-9-4-8(10(18)19)5-17(6-9)7-13(14,15)16/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 308.30 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-7-oxo-3-(2,2,2-trifluoroethyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 164670346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).