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

C17H25N3O3 — CID 67467267

IUPACtert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nccnc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-11-14(19-8-7-18-11)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
InChIKeyILGUDEUYKRIZRD-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.53
Rot. Bonds1

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

tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67467267) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67467267
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1nccnc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O3/c1-11-14(19-8-7-18-11)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
InChIKeyILGUDEUYKRIZRD-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 ≤ 500319.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67467267) is tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nccnc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ILGUDEUYKRIZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-14(19-8-7-18-11)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-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-hydroxy-3-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 319.40 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-(3-methylpyrazin-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67467267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).