9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H25N3O3 — CID 171951815

IUPAC9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1ncccn1)C2
InChIInChI=1S/C26H25N3O3/c30-25(29-17-10-11-18(29)15-26(31,14-17)24-27-12-5-13-28-24)32-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-9,12-13,17-18,23,31H,10-11,14-16H2
InChIKeyALPPIIXRTNCJTF-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.24
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171951815) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171951815
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1ncccn1)C2
InChIInChI=1S/C26H25N3O3/c30-25(29-17-10-11-18(29)15-26(31,14-17)24-27-12-5-13-28-24)32-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-9,12-13,17-18,23,31H,10-11,14-16H2
InChIKeyALPPIIXRTNCJTF-UHFFFAOYSA-N
XLogP4.24
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-3-[2-(trifluoromethyl)-3-pyridinyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954488
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-hydroxy-3-pyrazolo[1,5-a]pyrimidin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959797
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-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960170
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-hydroxy-3-imidazo[1,2-a]pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959947
9H-fluoren-9-ylmethyl 3-(3-cyano-2-pyridinyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958226
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-hydroxy-3-quinolin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956236
9H-fluoren-9-ylmethyl 3-hydroxy-3-imidazo[1,2-a]pyrazin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959722
9H-fluoren-9-ylmethyl 3-(4-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958867

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171951815) is 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2CCC1CC(O)(c1ncccn1)C2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ALPPIIXRTNCJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c30-25(29-17-10-11-18(29)15-26(31,14-17)24-27-12-5-13-28-24)32-16-23-21-8-3-1-6-19(21)20-7-2-4-9-22(20)23/h1-9,12-13,17-18,23,31H,10-11,14-16H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
9H-fluoren-9-ylmethyl 3-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.24, 3 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-hydroxy-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171951815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).