dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate

C16H19N5O6 — CID 25108192

IUPACdimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](CN=[N+]=[N-])NC2(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C16H19N5O6/c1-25-13(22)10-4-6-12(7-5-10)21-9-11(8-18-20-17)19-16(21,14(23)26-2)15(24)27-3/h4-7,11,19H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyVHYMNSASLNRLMG-LLVKDONJSA-N
MW377.36 g/mol
LogP0.60
Rot. Bonds6

About dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate

dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate (PubChem CID 25108192) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate
PubChem CID25108192
Molecular FormulaC16H19N5O6
Molecular Weight377.36 g/mol
Exact Mass377.13
IUPAC Namedimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate
SMILESCOC(=O)c1ccc(N2C[C@@H](CN=[N+]=[N-])NC2(C(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C16H19N5O6/c1-25-13(22)10-4-6-12(7-5-10)21-9-11(8-18-20-17)19-16(21,14(23)26-2)15(24)27-3/h4-7,11,19H,8-9H2,1-3H3/t11-/m1/s1
InChIKeyVHYMNSASLNRLMG-LLVKDONJSA-N
XLogP0.60
TPSA142.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 3-(azidomethyl)-4-phenylpyrrolidine-1-carboxylate
CID 174540465
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-methylbenzoate
CID 168656653
methyl 3-(azidomethyl)-2-methyl-1-(4-methylphenyl)-4-oxoazetidine-2-carboxylate
CID 20716116
methyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-3-chlorobenzoate
CID 168656288
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-(azetidine-3-carbonyl)benzoate;hydrochloride
CID 86263323
methyl 4-(3-amino-2,2-dimethylpiperidin-1-yl)benzoate
CID 117019247
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
carbon dioxide;methyl 4-(5-methyl-4-oxo-3,6-diazabicyclo[3.2.1]octan-6-yl)benzoate
CID 158678757
butyl 4-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168656033
CID 170307924
CID 170307924
methyl 4-(3-methoxyazetidine-1-carbonyl)benzoate
CID 91755368

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate?
The IUPAC name of dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate (CID 25108192) is dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate.
What is the SMILES notation for dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate?
The canonical SMILES for dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate is COC(=O)c1ccc(N2C[C@@H](CN=[N+]=[N-])NC2(C(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate?
The InChIKey is VHYMNSASLNRLMG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19N5O6/c1-25-13(22)10-4-6-12(7-5-10)21-9-11(8-18-20-17)19-16(21,14(23)26-2)15(24)27-3/h4-7,11,19H,8-9H2,1-3H3/t11-/m1/s1.
What are the key properties of dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate?
dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate has a molecular weight of 377.36 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-4-(azidomethyl)-1-(4-methoxycarbonylphenyl)imidazolidine-2,2-dicarboxylate is sourced from PubChem (CID 25108192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).