(1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

C10H17NO2 — CID 134905525

IUPAC(1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C10H17NO2/c1-3-8-10(2)6-4-5-7-11(10)9(12)13-8/h8H,3-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyDRVFAWXUBKIANN-WPRPVWTQSA-N
MW183.25 g/mol
LogP2.16
Rot. Bonds1

About (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134905525) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID134905525
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2CCCC[C@@]12C
InChIInChI=1S/C10H17NO2/c1-3-8-10(2)6-4-5-7-11(10)9(12)13-8/h8H,3-7H2,1-2H3/t8-,10-/m0/s1
InChIKeyDRVFAWXUBKIANN-WPRPVWTQSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.16
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-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134905525) is (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is CC[C@@H]1OC(=O)N2CCCC[C@@]12C.
What is the InChIKey of (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is DRVFAWXUBKIANN-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-8-10(2)6-4-5-7-11(10)9(12)13-8/h8H,3-7H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 183.25 g/mol, XLogP of 2.16, 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-8a-methyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134905525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).