ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate

C17H26BrN3O3 — CID 142558682

IUPACethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
SMILESCC.CCOC(=O)c1nc(Br)cnc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C15H20BrN3O3.C2H6/c1-2-22-14(20)12-13(17-9-11(16)18-12)19-6-3-15(4-7-19)5-8-21-10-15;1-2/h9H,2-8,10H2,1H3;1-2H3
InChIKeyDSDFGXUQRNWLNA-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.45
Rot. Bonds3

About ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate

ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate (PubChem CID 142558682) has the molecular formula C17H26BrN3O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
PubChem CID142558682
Molecular FormulaC17H26BrN3O3
Molecular Weight400.32 g/mol
Exact Mass399.12
IUPAC Nameethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
SMILESCC.CCOC(=O)c1nc(Br)cnc1N1CCC2(CCOC2)CC1
InChIInChI=1S/C15H20BrN3O3.C2H6/c1-2-22-14(20)12-13(17-9-11(16)18-12)19-6-3-15(4-7-19)5-8-21-10-15;1-2/h9H,2-8,10H2,1H3;1-2H3
InChIKeyDSDFGXUQRNWLNA-UHFFFAOYSA-N
XLogP3.45
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 6-bromo-5-(4,4-difluoropiperidin-1-yl)pyrazine-2-carboxylate
CID 87499015
6-Bromo-5-piperidin-1-yl-pyrazine-2-carboxylic acid methyl ester
CID 86619522
Methyl 6-bromo-5-morpholin-4-ylpyrazine-2-carboxylate
CID 87498701
Methyl 5-[4-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxylate
CID 103772180
Methyl 6-bromo-3-[cyclohexyl(ethyl)amino]pyrazine-2-carboxylate
CID 117605100
ethyl 3-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-6-bromopyrazine-2-carboxylate
CID 138553353
Ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 142558683
Ethyl 3-(8-azaspiro[4.5]decan-8-yl)-5-methylpyrazine-2-carboxylate
CID 145442794
Ethyl 6-bromo-5-methyl-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 145442901
methyl 6-bromo-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
CID 146447673
methyl 6-bromo-3-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazine-2-carboxylate
CID 146477638
Methyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate
CID 146477668

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
The IUPAC name of ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate (CID 142558682) is ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
The canonical SMILES for ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate is CC.CCOC(=O)c1nc(Br)cnc1N1CCC2(CCOC2)CC1.
What is the InChIKey of ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
The InChIKey is DSDFGXUQRNWLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3.C2H6/c1-2-22-14(20)12-13(17-9-11(16)18-12)19-6-3-15(4-7-19)5-8-21-10-15;1-2/h9H,2-8,10H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate?
ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate has a molecular weight of 400.32 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-bromo-3-(2-oxa-8-azaspiro[4.5]decan-8-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 142558682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).