9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H35NO3 — CID 171955477

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(CCCCc1ccccc1)C2
InChIInChI=1S/C32H35NO3/c34-31(36-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)33-24-17-18-25(33)21-32(35,20-24)19-9-8-12-23-10-2-1-3-11-23/h1-7,10-11,13-16,24-25,30,35H,8-9,12,17-22H2
InChIKeyHEKNYKXYHYRVPN-UHFFFAOYSA-N
MW481.64 g/mol
LogP6.71
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171955477) has the molecular formula C32H35NO3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171955477
Molecular FormulaC32H35NO3
Molecular Weight481.64 g/mol
Exact Mass481.26
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(CCCCc1ccccc1)C2
InChIInChI=1S/C32H35NO3/c34-31(36-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)33-24-17-18-25(33)21-32(35,20-24)19-9-8-12-23-10-2-1-3-11-23/h1-7,10-11,13-16,24-25,30,35H,8-9,12,17-22H2
InChIKeyHEKNYKXYHYRVPN-UHFFFAOYSA-N
XLogP6.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 56.71
H-Bond Donors ≤ 51
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-hydroxy-3-(3-phenylpropyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962181
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952124
9H-fluoren-9-ylmethyl 3-decyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955904
9H-fluoren-9-ylmethyl 3-hydroxy-3-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962653
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960170
9H-fluoren-9-ylmethyl 3-but-3-ynyl-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952618
9H-fluoren-9-ylmethyl 3-hydroxy-3-[(E)-3-phenylprop-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962195
9H-fluoren-9-ylmethyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961708
9H-fluoren-9-ylmethyl 3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962965
9H-fluoren-9-ylmethyl 3-hydroxy-3-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963138
9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214
9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964180

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171955477) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(CCCCc1ccccc1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HEKNYKXYHYRVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO3/c34-31(36-22-30-28-15-6-4-13-26(28)27-14-5-7-16-29(27)30)33-24-17-18-25(33)21-32(35,20-24)19-9-8-12-23-10-2-1-3-11-23/h1-7,10-11,13-16,24-25,30,35H,8-9,12,17-22H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 481.64 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171955477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).