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

C30H31NO3 — CID 171958867

IUPAC9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H31NO3/c1-2-20-11-13-21(14-12-20)30(33)17-22-15-16-23(18-30)31(22)29(32)34-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-14,22-23,28,33H,2,15-19H2,1H3
InChIKeyGUZYRSTVHVXRJQ-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.01
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171958867) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171958867
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C30H31NO3/c1-2-20-11-13-21(14-12-20)30(33)17-22-15-16-23(18-30)31(22)29(32)34-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-14,22-23,28,33H,2,15-19H2,1H3
InChIKeyGUZYRSTVHVXRJQ-UHFFFAOYSA-N
XLogP6.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl 3-(4-hexylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957214
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957485
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
9H-fluoren-9-ylmethyl 7-hydroxy-7-[4-(methoxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961407
9H-fluoren-9-ylmethyl 3-(3,4-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methoxypyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958090
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961413
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278
9H-fluoren-9-ylmethyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958405
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954935
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
9H-fluoren-9-ylmethyl 3-[4-(1,3-dioxolan-2-yl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963075

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171958867) is 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GUZYRSTVHVXRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-2-20-11-13-21(14-12-20)30(33)17-22-15-16-23(18-30)31(22)29(32)34-19-28-26-9-5-3-7-24(26)25-8-4-6-10-27(25)28/h3-14,22-23,28,33H,2,15-19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 6.01, 4 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-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171958867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).