(1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane

C9H15F2NO — CID 177072574

IUPAC(1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2OC[C@H]1C2(F)F
InChIInChI=1S/C9H15F2NO/c1-8(2,3)12-4-7-9(10,11)6(12)5-13-7/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyOLMMUSVYFCHRHP-BQBZGAKWSA-N
MW191.22 g/mol
LogP1.50
Rot. Bonds

About (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane

(1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 177072574) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID177072574
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name(1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)N1C[C@@H]2OC[C@H]1C2(F)F
InChIInChI=1S/C9H15F2NO/c1-8(2,3)12-4-7-9(10,11)6(12)5-13-7/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1
InChIKeyOLMMUSVYFCHRHP-BQBZGAKWSA-N
XLogP1.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane (CID 177072574) is (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane is CC(C)(C)N1C[C@@H]2OC[C@H]1C2(F)F.
What is the InChIKey of (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is OLMMUSVYFCHRHP-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H15F2NO/c1-8(2,3)12-4-7-9(10,11)6(12)5-13-7/h6-7H,4-5H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
(1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 191.22 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 177072574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).