methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate

C17H17N4O4+ — CID 7127472

IUPACmethyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@]3(C#N)C(N)=[NH+]C(OC)(OC)[C@]23C#N)cc1
InChIInChI=1S/C17H16N4O4/c1-23-13(22)11-6-4-10(5-7-11)12-15(8-18)14(20)21-17(24-2,25-3)16(12,15)9-19/h4-7,12H,1-3H3,(H2,20,21)/p+1/t12-,15-,16-/m1/s1
InChIKeyYYAPFCSCMMHXDG-DAXOMENPSA-O
MW341.35 g/mol
LogP-1.01
Rot. Bonds4

About methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate

methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate (PubChem CID 7127472) has the molecular formula C17H17N4O4+ and a molecular weight of 341.35 g/mol. Its IUPAC name is methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
PubChem CID7127472
Molecular FormulaC17H17N4O4+
Molecular Weight341.35 g/mol
Exact Mass341.12
IUPAC Namemethyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@]3(C#N)C(N)=[NH+]C(OC)(OC)[C@]23C#N)cc1
InChIInChI=1S/C17H16N4O4/c1-23-13(22)11-6-4-10(5-7-11)12-15(8-18)14(20)21-17(24-2,25-3)16(12,15)9-19/h4-7,12H,1-3H3,(H2,20,21)/p+1/t12-,15-,16-/m1/s1
InChIKeyYYAPFCSCMMHXDG-DAXOMENPSA-O
XLogP-1.01
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate with MolForge

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
(1'S,2R,5'R,6'R)-2'-amino-6'-(4-fluorophenyl)spiro[1,3-oxathiolane-2,4'-3-azoniabicyclo[3.1.0]hex-2-ene]-1',5'-dicarbonitrile
CID 8607413
methyl 4-[(1S,2R,3S,4R)-3-cyano-2-bicyclo[2.2.1]heptanyl]benzoate
CID 102467612
methyl 4-cyanatobenzoate
CID 54315897
methyl 4-(2-amino-4,5-dihydro-1,3-oxazol-4-yl)benzoate
CID 59323707
ethyl (4R)-5-cyano-4-(4-methoxycarbonylphenyl)-6-(2-methoxy-2-oxoethyl)sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 1003309
methyl 4-(4-methoxycarbonyl-N-methylanilino)benzoate
CID 11335546
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366
methyl 4-(4-methoxycarbonyl-N-(4-methoxycarbonylphenyl)anilino)benzoate
CID 143837659
methyl 4-[3-amino-2,4-dicyano-6-methyl-5-(4-methylphenyl)phenyl]benzoate
CID 11428974
methyl 4-(3-amino-1,2-dihydroimidazol-2-yl)benzoate
CID 175552595

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate?
The IUPAC name of methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate (CID 7127472) is methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate?
The canonical SMILES for methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate is COC(=O)c1ccc([C@@H]2[C@]3(C#N)C(N)=[NH+]C(OC)(OC)[C@]23C#N)cc1.
What is the InChIKey of methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate?
The InChIKey is YYAPFCSCMMHXDG-DAXOMENPSA-O. The full InChI is InChI=1S/C17H16N4O4/c1-23-13(22)11-6-4-10(5-7-11)12-15(8-18)14(20)21-17(24-2,25-3)16(12,15)9-19/h4-7,12H,1-3H3,(H2,20,21)/p+1/t12-,15-,16-/m1/s1.
What are the key properties of methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate?
methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate has a molecular weight of 341.35 g/mol, XLogP of -1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,5R,6R)-2-amino-1,5-dicyano-4,4-dimethoxy-3-azoniabicyclo[3.1.0]hex-2-en-6-yl]benzoate is sourced from PubChem (CID 7127472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).