9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H25F4NO3 — CID 171963686

IUPAC9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cc(C(F)(F)F)ccc1F)C2
InChIInChI=1S/C29H25F4NO3/c30-26-12-9-17(29(31,32)33)13-25(26)28(36)14-18-10-11-19(15-28)34(18)27(35)37-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-9,12-13,18-19,24,36H,10-11,14-16H2
InChIKeyBJLUQBKYQNEBEA-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.61
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171963686) has the molecular formula C29H25F4NO3 and a molecular weight of 511.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171963686
Molecular FormulaC29H25F4NO3
Molecular Weight511.52 g/mol
Exact Mass511.18
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cc(C(F)(F)F)ccc1F)C2
InChIInChI=1S/C29H25F4NO3/c30-26-12-9-17(29(31,32)33)13-25(26)28(36)14-18-10-11-19(15-28)34(18)27(35)37-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-9,12-13,18-19,24,36H,10-11,14-16H2
InChIKeyBJLUQBKYQNEBEA-UHFFFAOYSA-N
XLogP6.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(3,4-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478
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 7-[2-cyano-4-(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956673
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 7-[3,5-bis(trifluoromethyl)phenyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953859
9H-fluoren-9-ylmethyl 3-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954065
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954051
9H-fluoren-9-ylmethyl 3-(4,5-difluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954748
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954265
9H-fluoren-9-ylmethyl 3-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608
9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961708

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171963686) is 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1cc(C(F)(F)F)ccc1F)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BJLUQBKYQNEBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4NO3/c30-26-12-9-17(29(31,32)33)13-25(26)28(36)14-18-10-11-19(15-28)34(18)27(35)37-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-9,12-13,18-19,24,36H,10-11,14-16H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 511.52 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171963686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).