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

C30H27F4NO3 — CID 171957128

IUPAC9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C30H27F4NO3/c31-20-12-18(11-19(13-20)30(32,33)34)14-29(37)15-21-9-10-22(16-29)35(21)28(36)38-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-8,11-13,21-22,27,37H,9-10,14-17H2
InChIKeyNLIMWNKVKZMFHC-UHFFFAOYSA-N
MW525.54 g/mol
LogP6.69
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171957128) has the molecular formula C30H27F4NO3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171957128
Molecular FormulaC30H27F4NO3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Name9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1cc(F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C30H27F4NO3/c31-20-12-18(11-19(13-20)30(32,33)34)14-29(37)15-21-9-10-22(16-29)35(21)28(36)38-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-8,11-13,21-22,27,37H,9-10,14-17H2
InChIKeyNLIMWNKVKZMFHC-UHFFFAOYSA-N
XLogP6.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-methoxyphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955083
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-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963686
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-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963497
9H-fluoren-9-ylmethyl 3-hydroxy-3-[[2-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956879
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-[3-fluoro-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949498
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960630
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-[(4-cyanophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960605

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171957128) is 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(Cc1cc(F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NLIMWNKVKZMFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F4NO3/c31-20-12-18(11-19(13-20)30(32,33)34)14-29(37)15-21-9-10-22(16-29)35(21)28(36)38-17-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-8,11-13,21-22,27,37H,9-10,14-17H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 525.54 g/mol, XLogP of 6.69, 4 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-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171957128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).