tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H19F2NO3 — CID 167360568

IUPACtert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C[C@@H](O)C[C@@H]1CC2(F)F
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-10(17)15-7-4-8(16)5-9(15)12(13,14)6-7/h7-9,16H,4-6H2,1-3H3/t7-,8+,9?/m1/s1
InChIKeyCEXYOSWSCCOZPQ-WGTSGOJVSA-N
MW263.28 g/mol
LogP2.15
Rot. Bonds

About tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167360568) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167360568
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Nametert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C[C@@H](O)C[C@@H]1CC2(F)F
InChIInChI=1S/C12H19F2NO3/c1-11(2,3)18-10(17)15-7-4-8(16)5-9(15)12(13,14)6-7/h7-9,16H,4-6H2,1-3H3/t7-,8+,9?/m1/s1
InChIKeyCEXYOSWSCCOZPQ-WGTSGOJVSA-N
XLogP2.15
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (5S)-3-hydroxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 176763808
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl (2S,6R)-4-hydroxy-2,6-dimethylpiperidine-1-carboxylate
CID 67823358
tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 91885346
tert-butyl 6-methyl-2,6-diazatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 71545696
2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
CID 175729279
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
(1S,3R,4S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 124662559
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl 6,6-difluoro-3-[[8-(triazol-2-yl)-6H-isochromeno[3,4-b]pyridin-3-yl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 167503170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167360568) is tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2C[C@@H](O)C[C@@H]1CC2(F)F.
What is the InChIKey of tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CEXYOSWSCCOZPQ-WGTSGOJVSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-11(2,3)18-10(17)15-7-4-8(16)5-9(15)12(13,14)6-7/h7-9,16H,4-6H2,1-3H3/t7-,8+,9?/m1/s1.
What are the key properties of tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 263.28 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S)-6,6-difluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167360568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).