9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C30H25F4NO3 — CID 171941151

IUPAC9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1c(F)c(F)cc(F)c1F)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H25F4NO3/c31-24-14-25(32)28(34)26(27(24)33)29(36)16-12-17-6-5-7-18(13-16)35(17)30(37)38-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,14,16-18,23H,5-7,12-13,15H2
InChIKeyQNHSWKWETDNNRG-UHFFFAOYSA-N
MW523.53 g/mol
LogP7.01
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941151) has the molecular formula C30H25F4NO3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941151
Molecular FormulaC30H25F4NO3
Molecular Weight523.53 g/mol
Exact Mass523.18
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1c(F)c(F)cc(F)c1F)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H25F4NO3/c31-24-14-25(32)28(34)26(27(24)33)29(36)16-12-17-6-5-7-18(13-16)35(17)30(37)38-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,14,16-18,23H,5-7,12-13,15H2
InChIKeyQNHSWKWETDNNRG-UHFFFAOYSA-N
XLogP7.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945007
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-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947415
9H-fluoren-9-ylmethyl 3-(naphthalene-2-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942235
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940061
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-phenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943259
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
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-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949873
9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117
9H-fluoren-9-ylmethyl 3-[2-(trifluoromethoxy)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949298

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941151) is 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1c(F)c(F)cc(F)c1F)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QNHSWKWETDNNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4NO3/c31-24-14-25(32)28(34)26(27(24)33)29(36)16-12-17-6-5-7-18(13-16)35(17)30(37)38-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,14,16-18,23H,5-7,12-13,15H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 523.53 g/mol, XLogP of 7.01, 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-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).