methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate

C12H18N4O3 — CID 102808503

IUPACmethyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(N2CC3CCCNC3C2)noc1N
InChIInChI=1S/C12H18N4O3/c1-18-12(17)9-10(13)19-15-11(9)16-5-7-3-2-4-14-8(7)6-16/h7-8,14H,2-6,13H2,1H3
InChIKeyLZTQUNMINOJCPS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.23
Rot. Bonds2

About methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate

methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate (PubChem CID 102808503) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate
PubChem CID102808503
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Namemethyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(N2CC3CCCNC3C2)noc1N
InChIInChI=1S/C12H18N4O3/c1-18-12(17)9-10(13)19-15-11(9)16-5-7-3-2-4-14-8(7)6-16/h7-8,14H,2-6,13H2,1H3
InChIKeyLZTQUNMINOJCPS-UHFFFAOYSA-N
XLogP0.23
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate (CID 102808503) is methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate is COC(=O)c1c(N2CC3CCCNC3C2)noc1N.
What is the InChIKey of methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate?
The InChIKey is LZTQUNMINOJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-18-12(17)9-10(13)19-15-11(9)16-5-7-3-2-4-14-8(7)6-16/h7-8,14H,2-6,13H2,1H3.
What are the key properties of methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate?
methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-amino-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 102808503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).