9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H28F3NO4 — CID 171956879

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C30H28F3NO4/c31-30(32,33)38-27-12-6-1-7-19(27)15-29(36)16-20-13-14-21(17-29)34(20)28(35)37-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h1-12,20-21,26,36H,13-18H2
InChIKeyHKTJAORKXUGAGZ-UHFFFAOYSA-N
MW523.55 g/mol
LogP6.43
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171956879) has the molecular formula C30H28F3NO4 and a molecular weight of 523.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171956879
Molecular FormulaC30H28F3NO4
Molecular Weight523.55 g/mol
Exact Mass523.20
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1ccccc1OC(F)(F)F)C2
InChIInChI=1S/C30H28F3NO4/c31-30(32,33)38-27-12-6-1-7-19(27)15-29(36)16-20-13-14-21(17-29)34(20)28(35)37-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h1-12,20-21,26,36H,13-18H2
InChIKeyHKTJAORKXUGAGZ-UHFFFAOYSA-N
XLogP6.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961708
9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957128
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278
9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963138
9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964180
9H-fluoren-9-ylmethyl 3-[(3-fluoro-4-methylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962220
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962195
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949298
9H-fluoren-9-ylmethyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955083
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954488
9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963686

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171956879) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1ccccc1OC(F)(F)F)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HKTJAORKXUGAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3NO4/c31-30(32,33)38-27-12-6-1-7-19(27)15-29(36)16-20-13-14-21(17-29)34(20)28(35)37-18-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h1-12,20-21,26,36H,13-18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171956879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).