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

C30H31NO4 — CID 171961413

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C30H31NO4/c1-19-15-20(11-14-28(19)34-2)30(33)16-21-12-13-22(17-30)31(21)29(32)35-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-11,14-15,21-22,27,33H,12-13,16-18H2,1-2H3
InChIKeyOWGJXHWQLJSFHG-UHFFFAOYSA-N
MW469.58 g/mol
LogP5.77
Rot. Bonds4

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

9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171961413) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171961413
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C
InChIInChI=1S/C30H31NO4/c1-19-15-20(11-14-28(19)34-2)30(33)16-21-12-13-22(17-30)31(21)29(32)35-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-11,14-15,21-22,27,33H,12-13,16-18H2,1-2H3
InChIKeyOWGJXHWQLJSFHG-UHFFFAOYSA-N
XLogP5.77
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961414
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-(2,6-dimethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955278
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-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957842
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-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
9H-fluoren-9-ylmethyl 3-hydroxy-3-[4-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964017
9H-fluoren-9-ylmethyl 7-(4-fluoro-3,5-dimethylphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962362
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-methyl-1,3-benzoxazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171955968
9H-fluoren-9-ylmethyl 3-(1-benzofuran-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960022

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171961413) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc1C.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is OWGJXHWQLJSFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-19-15-20(11-14-28(19)34-2)30(33)16-21-12-13-22(17-30)31(21)29(32)35-18-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-11,14-15,21-22,27,33H,12-13,16-18H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 5.77, 4 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-hydroxy-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).