benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H21N3O3 — CID 171951838

IUPACbenzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(O)(c1cncnc1)C2
InChIInChI=1S/C19H21N3O3/c23-18(25-12-14-4-2-1-3-5-14)22-16-6-7-17(22)9-19(24,8-16)15-10-20-13-21-11-15/h1-5,10-11,13,16-17,24H,6-9,12H2
InChIKeyWZUBVYRMFWZUKA-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.63
Rot. Bonds3

About benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171951838) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171951838
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Namebenzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(O)(c1cncnc1)C2
InChIInChI=1S/C19H21N3O3/c23-18(25-12-14-4-2-1-3-5-14)22-16-6-7-17(22)9-19(24,8-16)15-10-20-13-21-11-15/h1-5,10-11,13,16-17,24H,6-9,12H2
InChIKeyWZUBVYRMFWZUKA-UHFFFAOYSA-N
XLogP2.63
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-(5-cyano-3-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958340
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-(6-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964525
benzyl 3-hydroxy-3-(4-prop-1-en-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962074
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-hydroxy-3-[5-(trifluoromethyl)-3-pyridinyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954525
benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956361
benzyl 3-hydroxy-3-(2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171965013
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111
benzyl 3-hydroxy-3-imidazo[1,2-a]pyridin-6-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959973
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 3-hydroxy-3-quinolin-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956189

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171951838) is benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1C2CCC1CC(O)(c1cncnc1)C2.
What is the InChIKey of benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WZUBVYRMFWZUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-18(25-12-14-4-2-1-3-5-14)22-16-6-7-17(22)9-19(24,8-16)15-10-20-13-21-11-15/h1-5,10-11,13,16-17,24H,6-9,12H2.
What are the key properties of benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 339.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171951838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).