methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate

C15H19N3O3 — CID 162468332

IUPACmethyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
SMILESC/C=C/CC1COc2cc(C(=O)OC)cc3c2N1C(N)N3
InChIInChI=1S/C15H19N3O3/c1-3-4-5-10-8-21-12-7-9(14(19)20-2)6-11-13(12)18(10)15(16)17-11/h3-4,6-7,10,15,17H,5,8,16H2,1-2H3/b4-3+
InChIKeyQJGROGBIYHWUIC-ONEGZZNKSA-N
MW289.33 g/mol
LogP1.67
Rot. Bonds3

About methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate

methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate (PubChem CID 162468332) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
PubChem CID162468332
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Namemethyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
SMILESC/C=C/CC1COc2cc(C(=O)OC)cc3c2N1C(N)N3
InChIInChI=1S/C15H19N3O3/c1-3-4-5-10-8-21-12-7-9(14(19)20-2)6-11-13(12)18(10)15(16)17-11/h3-4,6-7,10,15,17H,5,8,16H2,1-2H3/b4-3+
InChIKeyQJGROGBIYHWUIC-ONEGZZNKSA-N
XLogP1.67
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate with MolForge

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Related Compounds

methyl 3-but-2-enyl-5-nitro-3,4-dihydro-2H-1,4-benzoxazine-7-carboxylate
CID 156754849
methyl 2-(chloromethyl)-11,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate
CID 143407824
methyl 3-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 84633500
methyl 2-ethoxy-4-hydroxy-1,3,2-benzodioxazole-6-carboxylate
CID 171477590
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl 4-[(Z)-but-2-enyl]benzoate
CID 102391629
methyl (3S)-3-amino-2,3-dihydro-1-benzofuran-4-carboxylate
CID 130722266
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
methyl 3-(2,3-dihydro-1,4-benzodioxin-3-yl)benzoate
CID 167596857
methyl (3S)-3-ethyl-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159055615
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
The IUPAC name of methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate (CID 162468332) is methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate.
What is the SMILES notation for methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
The canonical SMILES for methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate is C/C=C/CC1COc2cc(C(=O)OC)cc3c2N1C(N)N3.
What is the InChIKey of methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
The InChIKey is QJGROGBIYHWUIC-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-4-5-10-8-21-12-7-9(14(19)20-2)6-11-13(12)18(10)15(16)17-11/h3-4,6-7,10,15,17H,5,8,16H2,1-2H3/b4-3+.
What are the key properties of methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate?
methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-11-[(E)-but-2-enyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-6-carboxylate is sourced from PubChem (CID 162468332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).