9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H30FNO4 — CID 171947415

IUPAC9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(F)c(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H30FNO4/c1-36-22-13-14-29(32)27(17-22)30(34)19-15-20-7-6-8-21(16-19)33(20)31(35)37-18-28-25-11-4-2-9-23(25)24-10-3-5-12-26(24)28/h2-5,9-14,17,19-21,28H,6-8,15-16,18H2,1H3
InChIKeyLWDJHDNRNCDUIM-UHFFFAOYSA-N
MW499.58 g/mol
LogP6.60
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171947415) has the molecular formula C31H30FNO4 and a molecular weight of 499.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171947415
Molecular FormulaC31H30FNO4
Molecular Weight499.58 g/mol
Exact Mass499.22
IUPAC Name9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1ccc(F)c(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C31H30FNO4/c1-36-22-13-14-29(32)27(17-22)30(34)19-15-20-7-6-8-21(16-19)33(20)31(35)37-18-28-25-11-4-2-9-23(25)24-10-3-5-12-26(24)28/h2-5,9-14,17,19-21,28H,6-8,15-16,18H2,1H3
InChIKeyLWDJHDNRNCDUIM-UHFFFAOYSA-N
XLogP6.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-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-(2,3,5,6-tetrafluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941151
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-[2-(3,5-dimethoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949323
9H-fluoren-9-ylmethyl 3-(3-methoxy-4-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947069
9H-fluoren-9-ylmethyl 3-(2-phenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943259
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-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
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-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940757

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171947415) is 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1ccc(F)c(C(=O)C2CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is LWDJHDNRNCDUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FNO4/c1-36-22-13-14-29(32)27(17-22)30(34)19-15-20-7-6-8-21(16-19)33(20)31(35)37-18-28-25-11-4-2-9-23(25)24-10-3-5-12-26(24)28/h2-5,9-14,17,19-21,28H,6-8,15-16,18H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 499.58 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(2-fluoro-5-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171947415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).