methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate

C13H17N3O3 — CID 114059771

IUPACmethyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCOC3CCCC32)cn1
InChIInChI=1S/C13H17N3O3/c1-18-13(17)9-7-15-12(8-14-9)16-5-6-19-11-4-2-3-10(11)16/h7-8,10-11H,2-6H2,1H3
InChIKeyDUQHSOKGXFUPAY-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.02
Rot. Bonds2

About methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate

methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate (PubChem CID 114059771) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate
PubChem CID114059771
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCOC3CCCC32)cn1
InChIInChI=1S/C13H17N3O3/c1-18-13(17)9-7-15-12(8-14-9)16-5-6-19-11-4-2-3-10(11)16/h7-8,10-11H,2-6H2,1H3
InChIKeyDUQHSOKGXFUPAY-UHFFFAOYSA-N
XLogP1.02
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate with MolForge

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Related Compounds

methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-thiazole-5-carboxylate
CID 80571165
methyl 5-(2,3-dimethylpiperidin-1-yl)pyrazine-2-carboxylate
CID 114059784
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)pyrazin-2-amine
CID 80653626
methyl 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-1,3-thiazole-4-carboxylate
CID 113306992
methyl 5-(2-ethylpiperidin-1-yl)pyrazine-2-carboxylate
CID 104696638
6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylic acid
CID 66449301
methyl 5-(2,3-dimethylthiomorpholin-4-yl)pyrazine-2-carboxylate
CID 114059865
methyl 5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrazine-2-carboxylate
CID 166507892
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-methylpyridin-4-amine
CID 83265140
methyl 5-(3,4-dimethoxypyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059884
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136990594
methyl 5-[3-(methoxymethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 114059817

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate (CID 114059771) is methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCOC3CCCC32)cn1.
What is the InChIKey of methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate?
The InChIKey is DUQHSOKGXFUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-18-13(17)9-7-15-12(8-14-9)16-5-6-19-11-4-2-3-10(11)16/h7-8,10-11H,2-6H2,1H3.
What are the key properties of methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate?
methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 114059771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).