(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one

C9H13NO2 — CID 10986638

IUPAC(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESO=C1OC[C@@H]2/C=C\CCCCN12
InChIInChI=1S/C9H13NO2/c11-9-10-6-4-2-1-3-5-8(10)7-12-9/h3,5,8H,1-2,4,6-7H2/b5-3-/t8-/m0/s1
InChIKeyYOKZKUFTUUUZNV-NHLYECAPSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds

About (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one

(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (PubChem CID 10986638) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.

Molecular Properties

Compound Name(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
PubChem CID10986638
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESO=C1OC[C@@H]2/C=C\CCCCN12
InChIInChI=1S/C9H13NO2/c11-9-10-6-4-2-1-3-5-8(10)7-12-9/h3,5,8H,1-2,4,6-7H2/b5-3-/t8-/m0/s1
InChIKeyYOKZKUFTUUUZNV-NHLYECAPSA-N
XLogP1.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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 (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one with MolForge

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Related Compounds

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CID 534131
5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 11344018
3-Hex-5-en-3-yl-1,3-oxazolidin-2-one
CID 10678717
(S)-1,7a-dihydropyrrolo[1,2-c]oxazol-3(5H)-one
CID 11535557
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
4-methyl-3-[(Z)-pent-2-enyl]-1,3-oxazolidin-2-one
CID 42643977
4-methyl-3-[(E)-pent-2-enyl]-1,3-oxazolidin-2-one
CID 42643983
(4S)-3-[(E)-but-2-enyl]-4-ethenyl-1,3-oxazolidin-2-one
CID 101062784
3-Butyl-4-ethenyl-1,3-oxazolidin-2-one
CID 22891809

Frequently Asked Questions

What is the IUPAC name of (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The IUPAC name of (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (CID 10986638) is (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.
What is the SMILES notation for (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The canonical SMILES for (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is O=C1OC[C@@H]2/C=C\CCCCN12.
What is the InChIKey of (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The InChIKey is YOKZKUFTUUUZNV-NHLYECAPSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9-10-6-4-2-1-3-5-8(10)7-12-9/h3,5,8H,1-2,4,6-7H2/b5-3-/t8-/m0/s1.
What are the key properties of (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one has a molecular weight of 167.21 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is sourced from PubChem (CID 10986638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).