1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone

C14H26N2O3S — CID 155878520

IUPAC1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1C[C@@H]2OCCN(CCCOC)[C@H]2C1
InChIInChI=1S/C14H26N2O3S/c1-3-20-11-14(17)16-9-12-13(10-16)19-8-6-15(12)5-4-7-18-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyBUZOBWRWBAECIF-STQMWFEESA-N
MW302.44 g/mol
LogP0.69
Rot. Bonds7

About 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone

1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone (PubChem CID 155878520) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone
PubChem CID155878520
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)N1C[C@@H]2OCCN(CCCOC)[C@H]2C1
InChIInChI=1S/C14H26N2O3S/c1-3-20-11-14(17)16-9-12-13(10-16)19-8-6-15(12)5-4-7-18-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyBUZOBWRWBAECIF-STQMWFEESA-N
XLogP0.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone with MolForge

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Related Compounds

[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,3-oxazol-5-yl)methanone
CID 155858247
(4aS,7aS)-N-(3,4-difluorophenyl)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 155878872
[(4aS,7aR)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-phenylmethanone
CID 124798189
1-[(4aR,7aS)-4-[2-(dimethylamino)ethyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
CID 171694381
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(2-methylpyrazol-3-yl)methanone
CID 131687580
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077
1-[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131686503
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(oxan-4-yl)methanone
CID 98896809
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895145
[(4aS,8aS)-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 98896974
methyl 2-[4-[2-(2-methoxyethylsulfanyl)acetyl]morpholin-2-yl]acetate
CID 79806978
(1S,6R)-5-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-5-azabicyclo[4.2.0]octane
CID 170386300

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone?
The IUPAC name of 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone (CID 155878520) is 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone.
What is the SMILES notation for 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone?
The canonical SMILES for 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone is CCSCC(=O)N1C[C@@H]2OCCN(CCCOC)[C@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone?
The InChIKey is BUZOBWRWBAECIF-STQMWFEESA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-3-20-11-14(17)16-9-12-13(10-16)19-8-6-15(12)5-4-7-18-2/h12-13H,3-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone?
1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone has a molecular weight of 302.44 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-4-(3-methoxypropyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-ethylsulfanylethanone is sourced from PubChem (CID 155878520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).