tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H26F3NO3 — CID 171964338

IUPACtert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCC(F)=C(F)F)C2
InChIInChI=1S/C17H26F3NO3/c1-16(2,3)24-15(22)21-11-5-4-6-12(21)10-17(23,9-11)8-7-13(18)14(19)20/h11-12,23H,4-10H2,1-3H3
InChIKeyRTRHYSWXRCUJKZ-UHFFFAOYSA-N
MW349.39 g/mol
LogP4.53
Rot. Bonds3

About tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964338) has the molecular formula C17H26F3NO3 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171964338
Molecular FormulaC17H26F3NO3
Molecular Weight349.39 g/mol
Exact Mass349.19
IUPAC Nametert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCC(F)=C(F)F)C2
InChIInChI=1S/C17H26F3NO3/c1-16(2,3)24-15(22)21-11-5-4-6-12(21)10-17(23,9-11)8-7-13(18)14(19)20/h11-12,23H,4-10H2,1-3H3
InChIKeyRTRHYSWXRCUJKZ-UHFFFAOYSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-hydroxy-7-(3,4,4-trifluorobut-3-enyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964348
tert-butyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957557
tert-butyl 3-(4,5,5-trifluoropent-4-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950169
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955019
tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961718
tert-butyl 3-hydroxy-3-[2-(2-methoxyethoxy)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964154
tert-butyl 3-hydroxy-3-pentan-3-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952739
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963496
tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955338
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964338) is tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CC(O)(CCC(F)=C(F)F)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is RTRHYSWXRCUJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO3/c1-16(2,3)24-15(22)21-11-5-4-6-12(21)10-17(23,9-11)8-7-13(18)14(19)20/h11-12,23H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 4.53, 3 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-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).