9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H30FNO3 — CID 171948163

IUPAC9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1F
InChIInChI=1S/C31H30FNO3/c1-18-13-20(14-19(2)29(18)32)30(34)21-15-22-11-12-23(16-21)33(22)31(35)36-17-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-10,13-14,21-23,28H,11-12,15-17H2,1-2H3
InChIKeyRCPJYJFNLMAKNS-UHFFFAOYSA-N
MW483.58 g/mol
LogP6.82
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171948163) has the molecular formula C31H30FNO3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171948163
Molecular FormulaC31H30FNO3
Molecular Weight483.58 g/mol
Exact Mass483.22
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1F
InChIInChI=1S/C31H30FNO3/c1-18-13-20(14-19(2)29(18)32)30(34)21-15-22-11-12-23(16-21)33(22)31(35)36-17-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-10,13-14,21-23,28H,11-12,15-17H2,1-2H3
InChIKeyRCPJYJFNLMAKNS-UHFFFAOYSA-N
XLogP6.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(4-fluoro-3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945117
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947058
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950869
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536
9H-fluoren-9-ylmethyl 3-(2-methylpyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950703
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-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(4-methoxy-2,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940697
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-(2-cyano-5-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946236
9H-fluoren-9-ylmethyl 3-[3-fluoro-4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949587

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171948163) is 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(C(=O)C2CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)c1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RCPJYJFNLMAKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO3/c1-18-13-20(14-19(2)29(18)32)30(34)21-15-22-11-12-23(16-21)33(22)31(35)36-17-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-10,13-14,21-23,28H,11-12,15-17H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 483.58 g/mol, XLogP of 6.82, 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-(4-fluoro-3,5-dimethylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171948163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).