methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate

C8H12N2O4 — CID 118353910

IUPACmethyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate
SMILESCOC(=O)[C@H]1NCCN2C(=O)OC[C@@H]12
InChIInChI=1S/C8H12N2O4/c1-13-7(11)6-5-4-14-8(12)10(5)3-2-9-6/h5-6,9H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyNIFMBWBBUVNFCQ-WDSKDSINSA-N
MW200.19 g/mol
LogP-1.05
Rot. Bonds1

About methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate

methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate (PubChem CID 118353910) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate
PubChem CID118353910
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Namemethyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate
SMILESCOC(=O)[C@H]1NCCN2C(=O)OC[C@@H]12
InChIInChI=1S/C8H12N2O4/c1-13-7(11)6-5-4-14-8(12)10(5)3-2-9-6/h5-6,9H,2-4H2,1H3/t5-,6-/m0/s1
InChIKeyNIFMBWBBUVNFCQ-WDSKDSINSA-N
XLogP-1.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate?
The IUPAC name of methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate (CID 118353910) is methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate.
What is the SMILES notation for methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate?
The canonical SMILES for methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate is COC(=O)[C@H]1NCCN2C(=O)OC[C@@H]12.
What is the InChIKey of methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate?
The InChIKey is NIFMBWBBUVNFCQ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-13-7(11)6-5-4-14-8(12)10(5)3-2-9-6/h5-6,9H,2-4H2,1H3/t5-,6-/m0/s1.
What are the key properties of methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate?
methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,8aR)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyrazine-8-carboxylate is sourced from PubChem (CID 118353910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).