tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C12H20FNO3 — CID 97290213

IUPACtert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](O)C2
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-7-4-5-8(14)10(13)9(15)6-7/h7-10,15H,4-6H2,1-3H3/t7-,8+,9-,10+/m1/s1
InChIKeyPNYPYVVSZDGBSI-RGOKHQFPSA-N
MW245.29 g/mol
LogP1.86
Rot. Bonds

About tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 97290213) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID97290213
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Nametert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](O)C2
InChIInChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-7-4-5-8(14)10(13)9(15)6-7/h7-10,15H,4-6H2,1-3H3/t7-,8+,9-,10+/m1/s1
InChIKeyPNYPYVVSZDGBSI-RGOKHQFPSA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3R)-3-(cyclopropylamino)-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166580762
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl (1S,2R,5S)-2-acetyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 10682308
tert-butyl (1R,2R,5R)-2-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 112756703
tert-butyl 2-[hydroxy(methoxy)methyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 146201694
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 2-methyl-5-azabicyclo[2.1.1]hexane-5-carboxylate
CID 166076980
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 97290213) is tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](O)C2.
What is the InChIKey of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PNYPYVVSZDGBSI-RGOKHQFPSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-12(2,3)17-11(16)14-7-4-5-8(14)10(13)9(15)6-7/h7-10,15H,4-6H2,1-3H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 245.29 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 97290213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).