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

C11H17NO2 — CID 101051128

IUPAC(1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESCC[C@@H]1OC(=O)N2CCC/C=C\C[C@@H]12
InChIInChI=1S/C11H17NO2/c1-2-10-9-7-5-3-4-6-8-12(9)11(13)14-10/h3,5,9-10H,2,4,6-8H2,1H3/b5-3-/t9-,10-/m0/s1
InChIKeyBUROAJTXKRZBMC-XMWDXMLXSA-N
MW195.26 g/mol
LogP2.33
Rot. Bonds1

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

(1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (PubChem CID 101051128) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.

Molecular Properties

Compound Name(1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
PubChem CID101051128
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
SMILESCC[C@@H]1OC(=O)N2CCC/C=C\C[C@@H]12
InChIInChI=1S/C11H17NO2/c1-2-10-9-7-5-3-4-6-8-12(9)11(13)14-10/h3,5,9-10H,2,4,6-8H2,1H3/b5-3-/t9-,10-/m0/s1
InChIKeyBUROAJTXKRZBMC-XMWDXMLXSA-N
XLogP2.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,8Z,10aS)-1-ethyl-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
(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
(9Z,10aS)-1,5,6,7,8,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 10986638
tert-butyl (4R)-4-[(E)-hexadec-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10788424
Tert-butyl(4s,5s)-4-allyl-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 58297727
CID 59100794
CID 59100794
N-(2-methoxy-ethyl)-N-(cyclohex-3-enyl)-carbamic acid tert-butyl ester
CID 66707757

Frequently Asked Questions

What is the IUPAC name of (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The IUPAC name of (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one (CID 101051128) is (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one.
What is the SMILES notation for (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The canonical SMILES for (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is CC[C@@H]1OC(=O)N2CCC/C=C\C[C@@H]12.
What is the InChIKey of (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
The InChIKey is BUROAJTXKRZBMC-XMWDXMLXSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-10-9-7-5-3-4-6-8-12(9)11(13)14-10/h3,5,9-10H,2,4,6-8H2,1H3/b5-3-/t9-,10-/m0/s1.
What are the key properties of (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one?
(1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one has a molecular weight of 195.26 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8Z,10aS)-1-ethyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one is sourced from PubChem (CID 101051128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).