1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one

C10H15NO2 — CID 78076795

IUPAC1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESCC1OC(=O)N2CCCC=CCC12
InChIInChI=1S/C10H15NO2/c1-8-9-6-4-2-3-5-7-11(9)10(12)13-8/h2,4,8-9H,3,5-7H2,1H3
InChIKeyUCWFYKOYXQZNPG-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.94
Rot. Bonds

About 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one

1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (PubChem CID 78076795) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.

Molecular Properties

Compound Name1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
PubChem CID78076795
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESCC1OC(=O)N2CCCC=CCC12
InChIInChI=1S/C10H15NO2/c1-8-9-6-4-2-3-5-7-11(9)10(12)13-8/h2,4,8-9H,3,5-7H2,1H3
InChIKeyUCWFYKOYXQZNPG-UHFFFAOYSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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'}

Analyze 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one with MolForge

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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
(4R,5R)-5-methyl-3-pent-4-enyl-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 101807711
3-Hex-5-en-3-yl-1,3-oxazolidin-2-one
CID 10678717
(4S,5S)-5-ethyl-3,4-bis(prop-2-enyl)-1,3-oxazolidin-2-one
CID 11435514
methyl (2R,4R,5R)-2-tert-butyl-5-methyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 135040870
propan-2-yl 2-[(E)-pent-1-enyl]pyrrolidine-1-carboxylate
CID 162400393
(7Z,10aR)-10,10-difluoro-5,6,9,10a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azocin-3-one
CID 11367689
(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
(5R)-3-propan-2-yl-5-[(E)-prop-1-enyl]-1,3-oxazolidin-2-one
CID 10888331
(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 10986638

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The IUPAC name of 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (CID 78076795) is 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.
What is the SMILES notation for 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The canonical SMILES for 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is CC1OC(=O)N2CCCC=CCC12.
What is the InChIKey of 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The InChIKey is UCWFYKOYXQZNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-8-9-6-4-2-3-5-7-11(9)10(12)13-8/h2,4,8-9H,3,5-7H2,1H3.
What are the key properties of 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one has a molecular weight of 181.24 g/mol, XLogP of 1.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is sourced from PubChem (CID 78076795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).