methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate

C11H15N3O3S — CID 156520065

IUPACmethyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H]3NCCO[C@@H]3C2)s1
InChIInChI=1S/C11H15N3O3S/c1-16-10(15)9-4-13-11(18-9)14-5-7-8(6-14)17-3-2-12-7/h4,7-8,12H,2-3,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyOLQFIOWBPCCIPJ-JGVFFNPUSA-N
MW269.33 g/mol
LogP0.11
Rot. Bonds2

About methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate

methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate (PubChem CID 156520065) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate
PubChem CID156520065
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Namemethyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2C[C@@H]3NCCO[C@@H]3C2)s1
InChIInChI=1S/C11H15N3O3S/c1-16-10(15)9-4-13-11(18-9)14-5-7-8(6-14)17-3-2-12-7/h4,7-8,12H,2-3,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyOLQFIOWBPCCIPJ-JGVFFNPUSA-N
XLogP0.11
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate (CID 156520065) is methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2C[C@@H]3NCCO[C@@H]3C2)s1.
What is the InChIKey of methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is OLQFIOWBPCCIPJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-16-10(15)9-4-13-11(18-9)14-5-7-8(6-14)17-3-2-12-7/h4,7-8,12H,2-3,5-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 269.33 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 156520065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).