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

C10H15NO2 — CID 101110425

IUPAC(1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2CC(C)=CC[C@@H]12
InChIInChI=1S/C10H15NO2/c1-3-9-8-5-4-7(2)6-11(8)10(12)13-9/h4,8-9H,3,5-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyZCDIAMZXYFWNDJ-IUCAKERBSA-N
MW181.24 g/mol
LogP1.94
Rot. Bonds1

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

(1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 101110425) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID101110425
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name(1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2CC(C)=CC[C@@H]12
InChIInChI=1S/C10H15NO2/c1-3-9-8-5-4-7(2)6-11(8)10(12)13-9/h4,8-9H,3,5-6H2,1-2H3/t8-,9-/m0/s1
InChIKeyZCDIAMZXYFWNDJ-IUCAKERBSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11263711
(1R,8aR)-1-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 11768774
(1R,8aR)-1,6,7-trimethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 71465827
(4S,5S)-5-ethyl-3,4-bis(prop-2-enyl)-1,3-oxazolidin-2-one
CID 11435514
(1R)-1-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 90662201
3-(5-Fluoro-4-methylcyclohexa-2,4-dien-1-yl)-5-methyl-1,3-oxazolidin-2-one
CID 143367667
1-Methyl-1,5,6,8a-tetrahydro[1,3]oxazolo[3,4-a]pyridin-3-one
CID 357875
tert-butyl (4S)-2,2-dimethyl-4-[(E)-pent-2-en-3-yl]-1,3-oxazolidine-3-carboxylate
CID 11140162
3-methyl-4-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1,3-oxazolidin-2-one
CID 19987394
3-ethyl-4-[(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methyl]-1,3-oxazolidin-2-one
CID 19987408
tert-butyl (4S)-2,2-dimethyl-4-(3-methylbut-2-enyl)-1,3-oxazolidine-3-carboxylate
CID 58308160
tert-butyl (2S,4E)-4-ethylidene-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 70995423

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 101110425) is (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC[C@@H]1OC(=O)N2CC(C)=CC[C@@H]12.
What is the InChIKey of (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is ZCDIAMZXYFWNDJ-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-9-8-5-4-7(2)6-11(8)10(12)13-9/h4,8-9H,3,5-6H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-ethyl-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 181.24 g/mol, XLogP of 1.94, 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-6-methyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 101110425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).