(1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one

C10H15NO2 — CID 101051127

IUPAC(1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESCC[C@@H]1OC(=O)N2CCC=CC[C@@H]12
InChIInChI=1S/C10H15NO2/c1-2-9-8-6-4-3-5-7-11(8)10(12)13-9/h3-4,8-9H,2,5-7H2,1H3/t8-,9-/m0/s1
InChIKeyNQMDIXVDMCOIEK-IUCAKERBSA-N
MW181.24 g/mol
LogP1.94
Rot. Bonds1

About (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one

(1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one (PubChem CID 101051127) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one.

Molecular Properties

Compound Name(1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
PubChem CID101051127
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Name(1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one
SMILESCC[C@@H]1OC(=O)N2CCC=CC[C@@H]12
InChIInChI=1S/C10H15NO2/c1-2-9-8-6-4-3-5-7-11(8)10(12)13-9/h3-4,8-9H,2,5-7H2,1H3/t8-,9-/m0/s1
InChIKeyNQMDIXVDMCOIEK-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'}

Analyze (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one with MolForge

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Related Compounds

(9aR)-9,9-difluoro-1,5,8,9a-tetrahydro-[1,3]oxazolo[3,4-a]azepin-3-one
CID 11367479
(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
CID 59100794
CID 59100794
(5S,7aR)-5-butyl-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 68341812
(1R,8Z,10aR)-1-methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 71465825
1-Methyl-1,5,6,7,10,10a-hexahydro-[1,3]oxazolo[3,4-a]azocin-3-one
CID 78076795
(7aS)-3-methyl-3a,4,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 89226958
Tert-butyl 2,2-dimethyl-4-pent-3-enyl-1,3-oxazolidine-3-carboxylate
CID 123620989
5-Methyl-3-pent-4-enyl-4-prop-2-enyl-1,3-oxazolidin-2-one
CID 123744849

Frequently Asked Questions

What is the IUPAC name of (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
The IUPAC name of (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one (CID 101051127) is (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one.
What is the SMILES notation for (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
The canonical SMILES for (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one is CC[C@@H]1OC(=O)N2CCC=CC[C@@H]12.
What is the InChIKey of (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
The InChIKey is NQMDIXVDMCOIEK-IUCAKERBSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-9-8-6-4-3-5-7-11(8)10(12)13-9/h3-4,8-9H,2,5-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one?
(1S,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-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,9aS)-1-ethyl-5,6,9,9a-tetrahydro-1H-[1,3]oxazolo[3,4-a]azepin-3-one is sourced from PubChem (CID 101051127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).