1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one

C13H19NO2 — CID 156736615

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one
SMILESCC(C)C(=O)C#CC1CCC2COCCN12
InChIInChI=1S/C13H19NO2/c1-10(2)13(15)6-5-11-3-4-12-9-16-8-7-14(11)12/h10-12H,3-4,7-9H2,1-2H3
InChIKeyVGINFEQDMYLRQK-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.08
Rot. Bonds1

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one (PubChem CID 156736615) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one
PubChem CID156736615
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one
SMILESCC(C)C(=O)C#CC1CCC2COCCN12
InChIInChI=1S/C13H19NO2/c1-10(2)13(15)6-5-11-3-4-12-9-16-8-7-14(11)12/h10-12H,3-4,7-9H2,1-2H3
InChIKeyVGINFEQDMYLRQK-UHFFFAOYSA-N
XLogP1.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)prop-2-ynamide
CID 169183444
[(6R)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl]methanol;ethane
CID 177330814
(6S,8aS)-6-(propan-2-yloxymethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 177010102
6,8-dimethyl-3,4,6,7,8,9,10,10a-octahydro-1H-[1,4]oxazino[4,3-a]azepine
CID 156794987
4-cyclopropylmorpholine-3-carboxamide
CID 67153953
6,6-difluoro-2-methyl-6-morpholin-4-ylhex-4-yn-3-one
CID 158229009
7-propan-2-yl-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazine
CID 170106719
methyl 4-(4-methylcyclohexyl)morpholine-3-carboxylate
CID 115882935
2-methyl-1-(3-propan-2-ylmorpholin-4-yl)propan-1-one
CID 139553994
N-cyclopropyl-4-[4-(methylamino)cyclohexyl]morpholine-3-carboxamide
CID 114763535
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-ylmethoxyphosphane
CID 170768487
4-(3,3,5,5-tetramethylcyclohexyl)morpholine-3-carboxylic acid
CID 103961433

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one (CID 156736615) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one is CC(C)C(=O)C#CC1CCC2COCCN12.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one?
The InChIKey is VGINFEQDMYLRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(2)13(15)6-5-11-3-4-12-9-16-8-7-14(11)12/h10-12H,3-4,7-9H2,1-2H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one has a molecular weight of 221.30 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-4-methylpent-1-yn-3-one is sourced from PubChem (CID 156736615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).