(5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C9H15NO3 — CID 24882042

IUPAC(5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCO[C@H]1C[C@H](C)C[C@@H]2COC(=O)N21
InChIInChI=1S/C9H15NO3/c1-6-3-7-5-13-9(11)10(7)8(4-6)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyRXDZYLPGTVBVOZ-PRJMDXOYSA-N
MW185.22 g/mol
LogP1.21
Rot. Bonds1

About (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 24882042) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID24882042
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCO[C@H]1C[C@H](C)C[C@@H]2COC(=O)N21
InChIInChI=1S/C9H15NO3/c1-6-3-7-5-13-9(11)10(7)8(4-6)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m1/s1
InChIKeyRXDZYLPGTVBVOZ-PRJMDXOYSA-N
XLogP1.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 24882042) is (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CO[C@H]1C[C@H](C)C[C@@H]2COC(=O)N21.
What is the InChIKey of (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is RXDZYLPGTVBVOZ-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6-3-7-5-13-9(11)10(7)8(4-6)12-2/h6-8H,3-5H2,1-2H3/t6-,7-,8+/m1/s1.
What are the key properties of (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 185.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8aR)-5-methoxy-7-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 24882042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).