9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C32H29NO4 — CID 171945849

IUPAC9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2occc2c1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H29NO4/c34-31(21-12-13-30-20(16-21)14-15-36-30)22-17-23-6-5-7-24(18-22)33(23)32(35)37-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-16,22-24,29H,5-7,17-19H2
InChIKeyFDUYTOSFVYFSNE-UHFFFAOYSA-N
MW491.59 g/mol
LogP7.20
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945849) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945849
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1ccc2occc2c1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C32H29NO4/c34-31(21-12-13-30-20(16-21)14-15-36-30)22-17-23-6-5-7-24(18-22)33(23)32(35)37-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-16,22-24,29H,5-7,17-19H2
InChIKeyFDUYTOSFVYFSNE-UHFFFAOYSA-N
XLogP7.20
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-dihydro-1,4-benzodioxine-6-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942211
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
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-(cyanomethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946372
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940061
9H-fluoren-9-ylmethyl 3-(3-cyano-4-methylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946536
9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960022
9H-fluoren-9-ylmethyl 3-(2-methyl-1,3-benzoxazole-6-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941759
9H-fluoren-9-ylmethyl 3-(4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944193
9H-fluoren-9-ylmethyl 3-(2-phenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943259

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945849) is 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1ccc2occc2c1)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FDUYTOSFVYFSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c34-31(21-12-13-30-20(16-21)14-15-36-30)22-17-23-6-5-7-24(18-22)33(23)32(35)37-19-29-27-10-3-1-8-25(27)26-9-2-4-11-28(26)29/h1-4,8-16,22-24,29H,5-7,17-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 7.20, 4 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-(1-benzofuran-5-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).