dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate

C17H21N2O4+ — CID 101070076

IUPACdimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1N(c2ccccc2)C[C@@H]2CCC[NH+]12
InChIInChI=1S/C17H20N2O4/c1-22-16(20)14(17(21)23-2)15-18-10-6-9-13(18)11-19(15)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyVGYHOTXLDHGXLL-ZDUSSCGKSA-O
MW317.37 g/mol
LogP0.11
Rot. Bonds3

About dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate

dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate (PubChem CID 101070076) has the molecular formula C17H21N2O4+ and a molecular weight of 317.37 g/mol. Its IUPAC name is dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate
PubChem CID101070076
Molecular FormulaC17H21N2O4+
Molecular Weight317.37 g/mol
Exact Mass317.15
IUPAC Namedimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C1N(c2ccccc2)C[C@@H]2CCC[NH+]12
InChIInChI=1S/C17H20N2O4/c1-22-16(20)14(17(21)23-2)15-18-10-6-9-13(18)11-19(15)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/p+1/t13-/m0/s1
InChIKeyVGYHOTXLDHGXLL-ZDUSSCGKSA-O
XLogP0.11
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-(3-phenyl-1,3-thiazolidin-2-ylidene)propanedioate
CID 139057456
methyl 1,3,4-triphenyl-2,3-dihydropyrrole-5-carboxylate
CID 11834966
methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate
CID 137292229
dimethyl 2-(3-phenylcyclohex-2-en-1-ylidene)propanedioate
CID 171833712
methyl 2-[(5-oxo-1-phenylpyrrolidin-3-yl)methylcarbamoyl]benzoate
CID 16918311
methyl 5-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]quinoxaline-2-carboxylate
CID 11023206
methyl 4-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]benzoate
CID 70498190
dimethyl (E)-2,3-bis[dimethyl(phenyl)silyl]but-2-enedioate
CID 101127569
methyl 2-[methyl-(2-oxo-1-phenylpyrrolidine-3-carbonyl)amino]acetate
CID 45202877
2-amino-N-methyl-N-(2-oxo-1-phenylpiperidin-3-yl)pentanamide
CID 119328400
(3-methoxycarbonylnaphthalen-2-yl) 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 55611421
methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
CID 155933291

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate?
The IUPAC name of dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate (CID 101070076) is dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate is COC(=O)C(C(=O)OC)=C1N(c2ccccc2)C[C@@H]2CCC[NH+]12.
What is the InChIKey of dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate?
The InChIKey is VGYHOTXLDHGXLL-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H20N2O4/c1-22-16(20)14(17(21)23-2)15-18-10-6-9-13(18)11-19(15)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3/p+1/t13-/m0/s1.
What are the key properties of dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate?
dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate has a molecular weight of 317.37 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(7aS)-2-phenyl-1,4,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-4-ium-3-ylidene]propanedioate is sourced from PubChem (CID 101070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).