(4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C13H24N2O3 — CID 124875447

IUPAC(4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(C)COCCN1CC[C@@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C13H24N2O3/c1-10(2)8-17-6-5-15-4-3-12-11(7-15)14-13(16)9-18-12/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12-/m0/s1
InChIKeyQUQJPSSGSHAIFK-RYUDHWBXSA-N
MW256.35 g/mol
LogP0.25
Rot. Bonds5

About (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 124875447) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID124875447
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESCC(C)COCCN1CC[C@@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C13H24N2O3/c1-10(2)8-17-6-5-15-4-3-12-11(7-15)14-13(16)9-18-12/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12-/m0/s1
InChIKeyQUQJPSSGSHAIFK-RYUDHWBXSA-N
XLogP0.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(2-methylpropoxy)ethyl]piperidin-3-yl]ethanone
CID 106452872
(4aS,8aR)-6-[(2-propan-2-ylpyrazol-3-yl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135677
3-bromo-4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457919
4-chloro-3-methyl-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457882
4-methyl-1-[2-(2-methylpropoxy)ethyl]piperidin-3-amine
CID 106455019
4-bromo-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106457766
(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbaldehyde
CID 156649005
(4aS,8aR)-6-[(3-methyl-2-pyridinyl)methyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135641
4-(1-bromoethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 106838360
1-[1-[2-(2-methylpropoxy)ethyl]pyrrolidin-3-yl]piperidin-4-amine
CID 106455092
(3S)-3-(methoxymethyl)-1-[2-(2-methylpropoxy)ethyl]piperidine
CID 100627852
1-[2-(2-methylpropoxy)ethyl]-4-pyrrolidin-1-ylazepane
CID 122139895

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 124875447) is (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is CC(C)COCCN1CC[C@@H]2OCC(=O)N[C@H]2C1.
What is the InChIKey of (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is QUQJPSSGSHAIFK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(2)8-17-6-5-15-4-3-12-11(7-15)14-13(16)9-18-12/h10-12H,3-9H2,1-2H3,(H,14,16)/t11-,12-/m0/s1.
What are the key properties of (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 256.35 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[2-(2-methylpropoxy)ethyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 124875447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).