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

C9H15F2NO — CID 177072694

IUPAC(1R,4R)-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-/m1/s1
InChIKeyOLMMUSVYFCHRHP-RNFRBKRXSA-N
MW191.22 g/mol
LogP1.50
Rot. Bonds

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

(1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 177072694) has the molecular formula C9H15F2NO and a molecular weight of 191.22 g/mol. Its IUPAC name is (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane
PubChem CID177072694
Molecular FormulaC9H15F2NO
Molecular Weight191.22 g/mol
Exact Mass191.11
IUPAC Name(1R,4R)-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-/m1/s1
InChIKeyOLMMUSVYFCHRHP-RNFRBKRXSA-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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Related Compounds

CID 149859720
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CID 176944361
CID 176944365
CID 176944365
CID 176944390
CID 176944390
CID 177072539
CID 177072539
CID 177072574
CID 177072574
CID 178467190
CID 178467190
CID 178545095
CID 178545095
CID 127008806
CID 127008806
CID 127008809
CID 127008809
CID 130660611
CID 130660611

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane (CID 177072694) is (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4R)-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 (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
The InChIKey is OLMMUSVYFCHRHP-RNFRBKRXSA-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-/m1/s1.
What are the key properties of (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane?
(1R,4R)-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 (1R,4R)-5-tert-butyl-7,7-difluoro-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 177072694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).