(1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C9H13NO2 — CID 101051126

IUPAC(1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2C=CCC[C@@H]12
InChIInChI=1S/C9H13NO2/c1-2-8-7-5-3-4-6-10(7)9(11)12-8/h4,6-8H,2-3,5H2,1H3/t7-,8-/m0/s1
InChIKeyBKUMGRNTMDCOOD-YUMQZZPRSA-N
MW167.21 g/mol
LogP1.89
Rot. Bonds1

About (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 101051126) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID101051126
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2C=CCC[C@@H]12
InChIInChI=1S/C9H13NO2/c1-2-8-7-5-3-4-6-10(7)9(11)12-8/h4,6-8H,2-3,5H2,1H3/t7-,8-/m0/s1
InChIKeyBKUMGRNTMDCOOD-YUMQZZPRSA-N
XLogP1.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 101051126) is (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC[C@@H]1OC(=O)N2C=CCC[C@@H]12.
What is the InChIKey of (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is BKUMGRNTMDCOOD-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-8-7-5-3-4-6-10(7)9(11)12-8/h4,6-8H,2-3,5H2,1H3/t7-,8-/m0/s1.
What are the key properties of (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 167.21 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-ethyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 101051126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).