methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate

C14H17N3O4 — CID 102383285

IUPACmethyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate
SMILESCOC(=O)CN1CCN2O[C@@H](c3ccncc3)C[C@H]2C1=O
InChIInChI=1S/C14H17N3O4/c1-20-13(18)9-16-6-7-17-11(14(16)19)8-12(21-17)10-2-4-15-5-3-10/h2-5,11-12H,6-9H2,1H3/t11-,12+/m0/s1
InChIKeyCMWGAXZTDPQKEW-NWDGAFQWSA-N
MW291.31 g/mol
LogP0.14
Rot. Bonds3

About methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate

methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate (PubChem CID 102383285) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate
PubChem CID102383285
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate
SMILESCOC(=O)CN1CCN2O[C@@H](c3ccncc3)C[C@H]2C1=O
InChIInChI=1S/C14H17N3O4/c1-20-13(18)9-16-6-7-17-11(14(16)19)8-12(21-17)10-2-4-15-5-3-10/h2-5,11-12H,6-9H2,1H3/t11-,12+/m0/s1
InChIKeyCMWGAXZTDPQKEW-NWDGAFQWSA-N
XLogP0.14
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate?
The IUPAC name of methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate (CID 102383285) is methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate is COC(=O)CN1CCN2O[C@@H](c3ccncc3)C[C@H]2C1=O.
What is the InChIKey of methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate?
The InChIKey is CMWGAXZTDPQKEW-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-20-13(18)9-16-6-7-17-11(14(16)19)8-12(21-17)10-2-4-15-5-3-10/h2-5,11-12H,6-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate?
methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate has a molecular weight of 291.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3aS)-4-oxo-2-pyridin-4-yl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[2,3-a]pyrazin-5-yl]acetate is sourced from PubChem (CID 102383285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).