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

C18H27N3O3 — CID 147214576

IUPACtert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1nccnc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-5-14-15(20-9-8-19-14)18(23)10-12-6-7-13(11-18)21(12)16(22)24-17(2,3)4/h8-9,12-13,23H,5-7,10-11H2,1-4H3
InChIKeyCFWAQSZSZNGPJC-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.79
Rot. Bonds2

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

tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 147214576) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID147214576
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCc1nccnc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O3/c1-5-14-15(20-9-8-19-14)18(23)10-12-6-7-13(11-18)21(12)16(22)24-17(2,3)4/h8-9,12-13,23H,5-7,10-11H2,1-4H3
InChIKeyCFWAQSZSZNGPJC-UHFFFAOYSA-N
XLogP2.79
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 147214576) is tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CCc1nccnc1C1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CFWAQSZSZNGPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-14-15(20-9-8-19-14)18(23)10-12-6-7-13(11-18)21(12)16(22)24-17(2,3)4/h8-9,12-13,23H,5-7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethylpyrazin-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 147214576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).