tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C14H22F3NO3 — CID 137333297

IUPACtert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-9-5-4-6-10(18)8-13(20,7-9)14(15,16)17/h9-10,20H,4-8H2,1-3H3
InChIKeyDAHJKHOLDPVLBZ-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.23
Rot. Bonds

About tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 137333297) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID137333297
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Nametert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(C(F)(F)F)C2
InChIInChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-9-5-4-6-10(18)8-13(20,7-9)14(15,16)17/h9-10,20H,4-8H2,1-3H3
InChIKeyDAHJKHOLDPVLBZ-UHFFFAOYSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
3-amino-9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936433
tert-butyl (1R,5R)-3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98048603
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952739
tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732
tert-butyl 3-cyclopropyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953219
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 137333297) is tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(C(F)(F)F)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DAHJKHOLDPVLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-12(2,3)21-11(19)18-9-5-4-6-10(18)8-13(20,7-9)14(15,16)17/h9-10,20H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 309.33 g/mol, XLogP of 3.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 137333297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).