tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C13H22FNO3 — CID 154676817

IUPACtert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)[C@@H](O)C2
InChIInChI=1S/C13H22FNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-11,16H,4-7H2,1-3H3/t8-,9+,10+,11+/m1/s1
InChIKeyORQHIKJYZLWILN-RCWTZXSCSA-N
MW259.32 g/mol
LogP2.25
Rot. Bonds

About tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 154676817) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID154676817
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nametert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)[C@@H](O)C2
InChIInChI=1S/C13H22FNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-11,16H,4-7H2,1-3H3/t8-,9+,10+,11+/m1/s1
InChIKeyORQHIKJYZLWILN-RCWTZXSCSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

Tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 5103438
(S)-1-N-Boc-piperidine-2-ethanol
CID 1514243
1,1-Dimethylethyl (2R)-2-(2-hydroxyethyl)-1-piperidinecarboxylate
CID 1514244
Tert-butyl 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58414822
Tert-butyl endo-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 58878589
tert-butyl (1S,5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632261
9-Azabicyclo[3.3.1]nonane-9-carboxylic acid, 3-hydroxy-, 1,1-dimethylethyl esteR, (3-exo)-
CID 131698295
2-(1-Fluorobutyl)-4-hydroxypiperidine-1-carboxylic acid
CID 69961404
Tert-butyl 2-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 149901050
Tert-butyl exo-2-fluoro-exo-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 154676818
(1S,2S,3R,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155046990
(1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047109

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 154676817) is tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CCC[C@H]1[C@H](F)[C@@H](O)C2.
What is the InChIKey of tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ORQHIKJYZLWILN-RCWTZXSCSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-13(2,3)18-12(17)15-8-5-4-6-9(15)11(14)10(16)7-8/h8-11,16H,4-7H2,1-3H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl (1S,2S,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 2.25, 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,3S,5R)-2-fluoro-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 154676817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).