(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

C13H20N2O4 — CID 124888908

IUPAC(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESC[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C13H20N2O4/c1-8-3-5-18-12(8)13(17)15-4-2-10-9(6-15)14-11(16)7-19-10/h8-10,12H,2-7H2,1H3,(H,14,16)/t8-,9+,10-,12+/m1/s1
InChIKeyGLCRGBFZMHVXQA-KLBPJQLPSA-N
MW268.31 g/mol
LogP-0.47
Rot. Bonds1

About (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 124888908) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
PubChem CID124888908
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
SMILESC[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1
InChIInChI=1S/C13H20N2O4/c1-8-3-5-18-12(8)13(17)15-4-2-10-9(6-15)14-11(16)7-19-10/h8-10,12H,2-7H2,1H3,(H,14,16)/t8-,9+,10-,12+/m1/s1
InChIKeyGLCRGBFZMHVXQA-KLBPJQLPSA-N
XLogP-0.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one with MolForge

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Related Compounds

(3-chloro-4-methylpiperidin-1-yl)-(3-methyloxolan-2-yl)methanone
CID 102961746
3-methyl-1-(3-methyloxolane-2-carbonyl)piperidin-4-one
CID 114499767
(4aR,8aS)-6-[4-(hydroxymethyl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146381017
1-(3-methyloxolane-2-carbonyl)-1,4-diazepan-5-one
CID 81448608
(4aS,8aS)-6-(2,3-dimethylbenzoyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 122131044
(4aS,8aS)-6-(quinoline-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147216
(4aS,8aR)-6-[4-(methoxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135744
(4aS,8aS)-6-[3-(2-oxo-1-pyridinyl)propanoyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110147167
(4aR)-6-[3-[4-(4-methylphenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517871
(4aS,8aR)-6-(1,2-oxazole-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 110135630
(4aS,8aR)-6-(6-oxo-2-propan-2-yl-1H-pyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 163308036
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The IUPAC name of (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one (CID 124888908) is (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The canonical SMILES for (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is C[C@@H]1CCO[C@@H]1C(=O)N1CC[C@H]2OCC(=O)N[C@H]2C1.
What is the InChIKey of (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
The InChIKey is GLCRGBFZMHVXQA-KLBPJQLPSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8-3-5-18-12(8)13(17)15-4-2-10-9(6-15)14-11(16)7-19-10/h8-10,12H,2-7H2,1H3,(H,14,16)/t8-,9+,10-,12+/m1/s1.
What are the key properties of (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one?
(4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 268.31 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2S,3R)-3-methyloxolane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 124888908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).