9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H30F3NO3 — CID 171964017

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C31H30F3NO3/c1-19-13-14-20(15-28(19)31(32,33)34)30(37)16-21-7-6-8-22(17-30)35(21)29(36)38-18-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-15,21-22,27,37H,6-8,16-18H2,1H3
InChIKeyLRCGYCYCIVDURT-UHFFFAOYSA-N
MW521.58 g/mol
LogP7.17
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171964017) has the molecular formula C31H30F3NO3 and a molecular weight of 521.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171964017
Molecular FormulaC31H30F3NO3
Molecular Weight521.58 g/mol
Exact Mass521.22
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C31H30F3NO3/c1-19-13-14-20(15-28(19)31(32,33)34)30(37)16-21-7-6-8-22(17-30)35(21)29(36)38-18-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-15,21-22,27,37H,6-8,16-18H2,1H3
InChIKeyLRCGYCYCIVDURT-UHFFFAOYSA-N
XLogP7.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
9H-fluoren-9-ylmethyl 3-(9,9-dimethylfluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953755
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961413
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-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963224
9H-fluoren-9-ylmethyl 3-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
9H-fluoren-9-ylmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959608
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963075
9H-fluoren-9-ylmethyl 3-(6-ethoxy-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960305

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171964017) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LRCGYCYCIVDURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO3/c1-19-13-14-20(15-28(19)31(32,33)34)30(37)16-21-7-6-8-22(17-30)35(21)29(36)38-18-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-15,21-22,27,37H,6-8,16-18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 521.58 g/mol, XLogP of 7.17, 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-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171964017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).