tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H25N3O3 — CID 171964770

IUPACtert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccnc(C2(O)CC3CCC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H25N3O3/c1-11-7-8-18-14(19-11)17(22)9-12-5-6-13(10-17)20(12)15(21)23-16(2,3)4/h7-8,12-13,22H,5-6,9-10H2,1-4H3
InChIKeyZOBXJRISNZYNMR-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.53
Rot. Bonds1

About tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171964770) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171964770
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccnc(C2(O)CC3CCC(C2)N3C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H25N3O3/c1-11-7-8-18-14(19-11)17(22)9-12-5-6-13(10-17)20(12)15(21)23-16(2,3)4/h7-8,12-13,22H,5-6,9-10H2,1-4H3
InChIKeyZOBXJRISNZYNMR-UHFFFAOYSA-N
XLogP2.53
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964781
tert-butyl 3-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903
tert-butyl 7-hydroxy-7-(6-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964520
tert-butyl 3-hydroxy-3-(8-methylquinolin-7-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962752
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957607
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312
tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961117
tert-butyl 7-hydroxy-7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964544
tert-butyl 3-hydroxy-3-(6-methoxy-4-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960268
tert-butyl 3-hydroxy-3-isoquinolin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956088

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171964770) is tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccnc(C2(O)CC3CCC(C2)N3C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZOBXJRISNZYNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-7-8-18-14(19-11)17(22)9-12-5-6-13(10-17)20(12)15(21)23-16(2,3)4/h7-8,12-13,22H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171964770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).