9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C31H32FNO5 — CID 171963622

IUPAC9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C31H32FNO5/c1-36-19-38-22-13-14-28(29(32)15-22)31(35)16-20-7-6-8-21(17-31)33(20)30(34)37-18-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-15,20-21,27,35H,6-8,16-19H2,1H3
InChIKeyQGEFCMUZYHTFIM-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.96
Rot. Bonds6

About 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171963622) has the molecular formula C31H32FNO5 and a molecular weight of 517.60 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171963622
Molecular FormulaC31H32FNO5
Molecular Weight517.60 g/mol
Exact Mass517.23
IUPAC Name9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C31H32FNO5/c1-36-19-38-22-13-14-28(29(32)15-22)31(35)16-20-7-6-8-21(17-31)33(20)30(34)37-18-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-15,20-21,27,35H,6-8,16-19H2,1H3
InChIKeyQGEFCMUZYHTFIM-UHFFFAOYSA-N
XLogP5.96
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 3-(4-ethoxy-2-fluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955169
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-(4-fluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961523
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-(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-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
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-(2,3-dimethylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958730
9H-fluoren-9-ylmethyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963497

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171963622) is 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is COCOc1ccc(C2(O)CC3CCCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is QGEFCMUZYHTFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FNO5/c1-36-19-38-22-13-14-28(29(32)15-22)31(35)16-20-7-6-8-21(17-31)33(20)30(34)37-18-27-25-11-4-2-9-23(25)24-10-3-5-12-26(24)27/h2-5,9-15,20-21,27,35H,6-8,16-19H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[2-fluoro-4-(methoxymethoxy)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171963622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).