9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H32FNO4 — CID 171955169

IUPAC9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C31H32FNO4/c1-2-36-22-14-15-28(29(32)16-22)31(35)17-20-8-7-9-21(18-31)33(20)30(34)37-19-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-16,20-21,27,35H,2,7-9,17-19H2,1H3
InChIKeyNLBYCFKNWVDDAO-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.38
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171955169) has the molecular formula C31H32FNO4 and a molecular weight of 501.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171955169
Molecular FormulaC31H32FNO4
Molecular Weight501.60 g/mol
Exact Mass501.23
IUPAC Name9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C31H32FNO4/c1-2-36-22-14-15-28(29(32)16-22)31(35)17-20-8-7-9-21(18-31)33(20)30(34)37-19-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-16,20-21,27,35H,2,7-9,17-19H2,1H3
InChIKeyNLBYCFKNWVDDAO-UHFFFAOYSA-N
XLogP6.38
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-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-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963622
9H-fluoren-9-ylmethyl 3-(4,5-difluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954748
9H-fluoren-9-ylmethyl 3-(2,3-difluoro-4-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954673
9H-fluoren-9-ylmethyl 3-(4-fluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961523
9H-fluoren-9-ylmethyl 3-(3-fluoro-4-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964608
9H-fluoren-9-ylmethyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954051
9H-fluoren-9-ylmethyl 3-(6-fluoro-2-methyl-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958051
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-phenylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957461
9H-fluoren-9-ylmethyl 3-[2-(dimethoxymethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963597
9H-fluoren-9-ylmethyl 3-(6-ethoxy-3-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960305
9H-fluoren-9-ylmethyl 3-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171955169) is 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NLBYCFKNWVDDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO4/c1-2-36-22-14-15-28(29(32)16-22)31(35)17-20-8-7-9-21(18-31)33(20)30(34)37-19-27-25-12-5-3-10-23(25)24-11-4-6-13-26(24)27/h3-6,10-16,20-21,27,35H,2,7-9,17-19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171955169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).