9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H31NO4 — CID 171938451

IUPAC9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOCCC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H31NO4/c1-2-31-14-13-26(29)18-15-19-11-12-20(16-18)28(19)27(30)32-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,18-20,25H,2,11-17H2,1H3
InChIKeyQKJIQIJJNUIGOT-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.17
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171938451) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171938451
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOCCC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H31NO4/c1-2-31-14-13-26(29)18-15-19-11-12-20(16-18)28(19)27(30)32-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,18-20,25H,2,11-17H2,1H3
InChIKeyQKJIQIJJNUIGOT-UHFFFAOYSA-N
XLogP5.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941610
9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941621
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945338
9H-fluoren-9-ylmethyl 3-(3-phenylmethoxypropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940634
9H-fluoren-9-ylmethyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
9H-fluoren-9-ylmethyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938954
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-(2-cyanoacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938816
9H-fluoren-9-ylmethyl 3-[2-(2-cyanophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946561
9H-fluoren-9-ylmethyl 3-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937913
9H-fluoren-9-ylmethyl 3-(3-methylbut-3-enoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938246

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171938451) is 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOCCC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QKJIQIJJNUIGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-2-31-14-13-26(29)18-15-19-11-12-20(16-18)28(19)27(30)32-17-25-23-9-5-3-7-21(23)22-8-4-6-10-24(22)25/h3-10,18-20,25H,2,11-17H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.17, 7 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-(3-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171938451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).