3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate

C26H29NO4 — CID 171936295

IUPAC3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
SMILESCCOC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H29NO4/c1-2-30-25(28)17-14-18-8-7-9-19(15-17)27(18)26(29)31-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,17-19,24H,2,7-9,14-16H2,1H3
InChIKeyAFRWRWXWQVGURZ-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.13
Rot. Bonds4

About 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate

3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate (PubChem CID 171936295) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
PubChem CID171936295
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
SMILESCCOC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H29NO4/c1-2-30-25(28)17-14-18-8-7-9-19(15-17)27(18)26(29)31-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,17-19,24H,2,7-9,14-16H2,1H3
InChIKeyAFRWRWXWQVGURZ-UHFFFAOYSA-N
XLogP5.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-propyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951277
9H-fluoren-9-ylmethyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951230
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
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-(3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950880
9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246
9H-fluoren-9-ylmethyl 3-(2-fluoro-3-methylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945007
9H-fluoren-9-ylmethyl 3-(4-methylpent-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938633
9H-fluoren-9-ylmethyl 3-(2-phenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943259
9H-fluoren-9-ylmethyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-(4-trimethylsilylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941324
9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938451

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
The IUPAC name of 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate (CID 171936295) is 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
The canonical SMILES for 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate is CCOC(=O)C1CC2CCCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
The InChIKey is AFRWRWXWQVGURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-2-30-25(28)17-14-18-8-7-9-19(15-17)27(18)26(29)31-16-24-22-12-5-3-10-20(22)21-11-4-6-13-23(21)24/h3-6,10-13,17-19,24H,2,7-9,14-16H2,1H3.
What are the key properties of 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate is sourced from PubChem (CID 171936295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).