9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H39NO3 — CID 171945338

IUPAC9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H39NO3/c1-2-3-4-5-6-7-16-30(33)22-19-23-17-18-24(20-22)32(23)31(34)35-21-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h8-15,22-24,29H,2-7,16-21H2,1H3
InChIKeyHBKBIZHILWTAGE-UHFFFAOYSA-N
MW473.66 g/mol
LogP7.50
Rot. Bonds10

About 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171945338) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171945338
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H39NO3/c1-2-3-4-5-6-7-16-30(33)22-19-23-17-18-24(20-22)32(23)31(34)35-21-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h8-15,22-24,29H,2-7,16-21H2,1H3
InChIKeyHBKBIZHILWTAGE-UHFFFAOYSA-N
XLogP7.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxypropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938451
9H-fluoren-9-ylmethyl 3-(5-methoxypentanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937831
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944
9H-fluoren-9-ylmethyl 3-[3-[2-(2-methoxyethoxy)ethoxy]propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941610
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
9H-fluoren-9-ylmethyl 3-but-3-ynoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938954
9H-fluoren-9-ylmethyl 3-(2-cyanoacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938816
9H-fluoren-9-ylmethyl 7-(5-methylhexanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937913
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
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-(3,3-dimethylbutanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938535
3-O-ethyl 9-O-(9H-fluoren-9-ylmethyl) 9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 171936295

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171945338) is 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CCCCCCCCC(=O)C1CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HBKBIZHILWTAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-2-3-4-5-6-7-16-30(33)22-19-23-17-18-24(20-22)32(23)31(34)35-21-29-27-14-10-8-12-25(27)26-13-9-11-15-28(26)29/h8-15,22-24,29H,2-7,16-21H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 473.66 g/mol, XLogP of 7.50, 10 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-nonanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171945338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).