9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C30H31NO5 — CID 171955278

IUPAC9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cccc(OC)c1C1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H31NO5/c1-34-26-12-7-13-27(35-2)28(26)30(33)16-19-14-15-20(17-30)31(19)29(32)36-18-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-13,19-20,25,33H,14-18H2,1-2H3
InChIKeyVONBRFQXCBOZJA-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.47
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171955278) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171955278
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1cccc(OC)c1C1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H31NO5/c1-34-26-12-7-13-27(35-2)28(26)30(33)16-19-14-15-20(17-30)31(19)29(32)36-18-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-13,19-20,25,33H,14-18H2,1-2H3
InChIKeyVONBRFQXCBOZJA-UHFFFAOYSA-N
XLogP5.47
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

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-(3,4-difluoro-5-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954787
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-(4-fluoro-2-methoxyphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961523
9H-fluoren-9-ylmethyl 3-hydroxy-3-naphthalen-1-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956454
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-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171951815
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 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 3-hydroxy-3-(6-methoxy-2-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957731
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-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171955278) is 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1cccc(OC)c1C1(O)CC2CCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VONBRFQXCBOZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-34-26-12-7-13-27(35-2)28(26)30(33)16-19-14-15-20(17-30)31(19)29(32)36-18-25-23-10-5-3-8-21(23)22-9-4-6-11-24(22)25/h3-13,19-20,25,33H,14-18H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 485.58 g/mol, XLogP of 5.47, 5 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-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171955278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).