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

C9H13NO2 — CID 11263711

IUPAC(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2CC=CC[C@@H]12
InChIInChI=1S/C9H13NO2/c1-2-8-7-5-3-4-6-10(7)9(11)12-8/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyNITNGRJPNKMKEL-YUMQZZPRSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds1

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

(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 11263711) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID11263711
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCC[C@@H]1OC(=O)N2CC=CC[C@@H]12
InChIInChI=1S/C9H13NO2/c1-2-8-7-5-3-4-6-10(7)9(11)12-8/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1
InChIKeyNITNGRJPNKMKEL-YUMQZZPRSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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Related Compounds

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CID 534131
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CID 11768774
(1R,8aR)-1,6,7-trimethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 71465827
(4R,5R)-5-methyl-3-pent-4-enyl-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 101807711
(4S,5S)-5-ethyl-3,4-bis(prop-2-enyl)-1,3-oxazolidin-2-one
CID 11435514
(3aS,7S,7aS)-7-bromo-3-tert-butyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 45103412
propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162400393
(1R)-1-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 90662201
1-Methyl-1,5,6,8a-tetrahydro[1,3]oxazolo[3,4-a]pyridin-3-one
CID 357875
1,5,8,8a-Tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 58724366
CID 59100794
CID 59100794
(5S,7aR)-5-butyl-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 68341812

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 11263711) is (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is CC[C@@H]1OC(=O)N2CC=CC[C@@H]12.
What is the InChIKey of (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is NITNGRJPNKMKEL-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-8-7-5-3-4-6-10(7)9(11)12-8/h3-4,7-8H,2,5-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of (1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-ethyl-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 167.21 g/mol, XLogP of 1.55, 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-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 11263711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).