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

C28H35NO3 — CID 171952124

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)CCCC1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35NO3/c1-19(2)8-7-15-28(31)16-20-13-14-21(17-28)29(20)27(30)32-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h3-6,9-12,19-21,26,31H,7-8,13-18H2,1-2H3
InChIKeyOCEVFKIRICHWAA-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.12
Rot. Bonds6

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171952124) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171952124
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)CCCC1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H35NO3/c1-19(2)8-7-15-28(31)16-20-13-14-21(17-28)29(20)27(30)32-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h3-6,9-12,19-21,26,31H,7-8,13-18H2,1-2H3
InChIKeyOCEVFKIRICHWAA-UHFFFAOYSA-N
XLogP6.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylbutyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955477
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-(3-phenylpropyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962181
benzyl 3-hydroxy-3-(4-methylpentyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952136
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-undec-10-enyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962653
9H-fluoren-9-ylmethyl 3-(2,2-dimethoxypropyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964180
9H-fluoren-9-ylmethyl 3-[2-(diethylamino)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957558
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 7-hydroxy-7-[3-(2-methoxyethoxy)propyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959517
9H-fluoren-9-ylmethyl 3-[2-(2-ethoxyphenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957064
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171952124) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)CCCC1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OCEVFKIRICHWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-19(2)8-7-15-28(31)16-20-13-14-21(17-28)29(20)27(30)32-18-26-24-11-5-3-9-22(24)23-10-4-6-12-25(23)26/h3-6,9-12,19-21,26,31H,7-8,13-18H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 433.59 g/mol, XLogP of 6.12, 6 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-methylpentyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171952124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).