9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H30N2O3 — CID 171957842

IUPAC9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)n1
InChIInChI=1S/C29H30N2O3/c1-18-13-20(14-19(2)30-18)29(33)15-21-11-12-22(16-29)31(21)28(32)34-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,13-14,21-22,27,33H,11-12,15-17H2,1-2H3
InChIKeyLFULAAQEBVJZML-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.46
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171957842) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171957842
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)n1
InChIInChI=1S/C29H30N2O3/c1-18-13-20(14-19(2)30-18)29(33)15-21-11-12-22(16-29)31(21)28(32)34-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,13-14,21-22,27,33H,11-12,15-17H2,1-2H3
InChIKeyLFULAAQEBVJZML-UHFFFAOYSA-N
XLogP5.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-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-(2-methoxypyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958090
9H-fluoren-9-ylmethyl 3-hydroxy-3-quinolin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956236
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-hydroxy-3-(4-methoxy-3,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954897
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-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867
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-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958478
9H-fluoren-9-ylmethyl 3-(4-cyano-3,5-difluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954065
9H-fluoren-9-ylmethyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964543
9H-fluoren-9-ylmethyl 3-hydroxy-3-(3-propoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954935
9H-fluoren-9-ylmethyl 3-(3,4-difluoro-5-methoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954787

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171957842) is 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(C2(O)CC3CCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)cc(C)n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LFULAAQEBVJZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-18-13-20(14-19(2)30-18)29(33)15-21-11-12-22(16-29)31(21)28(32)34-17-27-25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-10,13-14,21-22,27,33H,11-12,15-17H2,1-2H3.
What are the key properties of 9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 5.46, 3 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-(2,6-dimethyl-4-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171957842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).