9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C32H30F3NO3 — CID 171949873

IUPAC9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3NO3/c1-19-13-20(15-22(14-19)32(33,34)35)30(37)21-16-23-7-6-8-24(17-21)36(23)31(38)39-18-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,21,23-24,29H,6-8,16-18H2,1H3
InChIKeyYSBUPQIKMNBCFZ-UHFFFAOYSA-N
MW533.59 g/mol
LogP7.78
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949873) has the molecular formula C32H30F3NO3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949873
Molecular FormulaC32H30F3NO3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Name9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C32H30F3NO3/c1-19-13-20(15-22(14-19)32(33,34)35)30(37)21-16-23-7-6-8-24(17-21)36(23)31(38)39-18-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,21,23-24,29H,6-8,16-18H2,1H3
InChIKeyYSBUPQIKMNBCFZ-UHFFFAOYSA-N
XLogP7.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

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-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948163
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947977
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235
9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941151
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 171936295
9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949587
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949873) is 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1cc(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YSBUPQIKMNBCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO3/c1-19-13-20(15-22(14-19)32(33,34)35)30(37)21-16-23-7-6-8-24(17-21)36(23)31(38)39-18-29-27-11-4-2-9-25(27)26-10-3-5-12-28(26)29/h2-5,9-15,21,23-24,29H,6-8,16-18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).