tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H25N5O3 — CID 171962940

IUPACtert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnc(-n3ccnc3)nc1)C2
InChIInChI=1S/C19H25N5O3/c1-18(2,3)27-17(25)24-14-4-5-15(24)9-19(26,8-14)13-10-21-16(22-11-13)23-7-6-20-12-23/h6-7,10-12,14-15,26H,4-5,8-9H2,1-3H3
InChIKeySOWPUZFWWZWDQB-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171962940) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171962940
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Nametert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnc(-n3ccnc3)nc1)C2
InChIInChI=1S/C19H25N5O3/c1-18(2,3)27-17(25)24-14-4-5-15(24)9-19(26,8-14)13-10-21-16(22-11-13)23-7-6-20-12-23/h6-7,10-12,14-15,26H,4-5,8-9H2,1-3H3
InChIKeySOWPUZFWWZWDQB-UHFFFAOYSA-N
XLogP2.41
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
tert-butyl 3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969541
9H-fluoren-9-ylmethyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962952
tert-butyl 3-hydroxy-3-(4-methylpyrimidin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171964770
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 3-[4-(dimethylamino)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960393
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
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-(3-fluoro-2-pyridinyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67464903
tert-butyl 3-hydroxy-3-(1-phenylpyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962890
tert-butyl 3-hydroxy-3-(2-methoxy-4-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171962940) is tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1cnc(-n3ccnc3)nc1)C2.
What is the InChIKey of tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SOWPUZFWWZWDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-18(2,3)27-17(25)24-14-4-5-15(24)9-19(26,8-14)13-10-21-16(22-11-13)23-7-6-20-12-23/h6-7,10-12,14-15,26H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171962940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).