methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate

C11H15NO4 — CID 10857121

IUPACmethyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate
SMILESCOC(=O)N1[C@@H]2[C@H]3OC(C)(C)O[C@H]3C=C[C@@H]21
InChIInChI=1S/C11H15NO4/c1-11(2)15-7-5-4-6-8(9(7)16-11)12(6)10(13)14-3/h4-9H,1-3H3/t6-,7-,8-,9-,12?/m0/s1
InChIKeyLAXPEVGTNOJRBY-CZDMUPAQSA-N
MW225.24 g/mol
LogP0.90
Rot. Bonds

About methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate

methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate (PubChem CID 10857121) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate
PubChem CID10857121
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate
SMILESCOC(=O)N1[C@@H]2[C@H]3OC(C)(C)O[C@H]3C=C[C@@H]21
InChIInChI=1S/C11H15NO4/c1-11(2)15-7-5-4-6-8(9(7)16-11)12(6)10(13)14-3/h4-9H,1-3H3/t6-,7-,8-,9-,12?/m0/s1
InChIKeyLAXPEVGTNOJRBY-CZDMUPAQSA-N
XLogP0.90
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate with MolForge

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Related Compounds

[(6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl] methyl carbonate
CID 130245409
(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 10489426
methyl (3aS,4S,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 11481270
(4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 89411642
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
methyl (1R,2R,5S,6R)-2,5-dimethyl-7-azabicyclo[4.1.0]hept-3-ene-7-carboxylate
CID 98553757
2-[(3aS,4R,5R,7aR)-4-hydroxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]isoindole-1,3-dione
CID 10805263
N-[(3aR,4S,6aS)-2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]benzamide
CID 10858189
1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone
CID 174153710
methyl (1S,2R,6R,7R)-7,10-dibromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
CID 10905412
9-methoxycarbonyl-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undeca-8,10-diene-8-carboxylic acid
CID 2818395
methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 130832763

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate?
The IUPAC name of methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate (CID 10857121) is methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate.
What is the SMILES notation for methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate?
The canonical SMILES for methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate is COC(=O)N1[C@@H]2[C@H]3OC(C)(C)O[C@H]3C=C[C@@H]21.
What is the InChIKey of methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate?
The InChIKey is LAXPEVGTNOJRBY-CZDMUPAQSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11(2)15-7-5-4-6-8(9(7)16-11)12(6)10(13)14-3/h4-9H,1-3H3/t6-,7-,8-,9-,12?/m0/s1.
What are the key properties of methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate?
methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5aS,6aS,6bR)-2,2-dimethyl-3a,5a,6a,6b-tetrahydro-[1,3]benzodioxolo[6,7-b]azirine-6-carboxylate is sourced from PubChem (CID 10857121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).