(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C15H20N2O4 — CID 131683016

IUPAC(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESC=CCN1C(=O)CO[C@@H]2CN(C(=O)C3[C@H]4COC[C@@H]34)C[C@H]21
InChIInChI=1S/C15H20N2O4/c1-2-3-17-11-4-16(5-12(11)21-8-13(17)18)15(19)14-9-6-20-7-10(9)14/h2,9-12,14H,1,3-8H2/t9-,10+,11-,12-,14?/m1/s1
InChIKeyHLTNCBISUFVTTO-HMMZJVQESA-N
MW292.34 g/mol
LogP-0.50
Rot. Bonds3

About (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 131683016) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID131683016
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESC=CCN1C(=O)CO[C@@H]2CN(C(=O)C3[C@H]4COC[C@@H]34)C[C@H]21
InChIInChI=1S/C15H20N2O4/c1-2-3-17-11-4-16(5-12(11)21-8-13(17)18)15(19)14-9-6-20-7-10(9)14/h2,9-12,14H,1,3-8H2/t9-,10+,11-,12-,14?/m1/s1
InChIKeyHLTNCBISUFVTTO-HMMZJVQESA-N
XLogP-0.50
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

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Related Compounds

1-[(4aR,7aR)-3-oxo-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
CID 131683522
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(4aR,7aR)-6-[(5-methylfuran-2-yl)methyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 155856725
(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402689
(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021437
[(1S,5R)-3-oxabicyclo[3.1.0]hexan-6-yl]-(7-prop-2-enyl-2,7-diazaspiro[3.4]octan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155869639
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402742
(4aS,7aS)-4-[(4-fluorophenyl)methyl]-6-(2-pyrrolidin-1-ylacetyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138722
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775224
1-[2-(dimethylamino)ethyl]-8-[(1R,5S)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
CID 131684386

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 131683016) is (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is C=CCN1C(=O)CO[C@@H]2CN(C(=O)C3[C@H]4COC[C@@H]34)C[C@H]21.
What is the InChIKey of (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is HLTNCBISUFVTTO-HMMZJVQESA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-3-17-11-4-16(5-12(11)21-8-13(17)18)15(19)14-9-6-20-7-10(9)14/h2,9-12,14H,1,3-8H2/t9-,10+,11-,12-,14?/m1/s1.
What are the key properties of (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 292.34 g/mol, XLogP of -0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-6-[(1S,5R)-3-oxabicyclo[3.1.0]hexane-6-carbonyl]-4-prop-2-enyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 131683016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).