2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate

C15H23N3O8 — CID 10595495

IUPAC2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate
SMILESCCOC(=O)C(C(C)=O)(C(=O)OCC)C(C(=O)OC)/C(C)=N\NC(N)=O
InChIInChI=1S/C15H23N3O8/c1-6-25-12(21)15(9(4)19,13(22)26-7-2)10(11(20)24-5)8(3)17-18-14(16)23/h10H,6-7H2,1-5H3,(H3,16,18,23)/b17-8-
InChIKeyLHBKFLJMHIIMHZ-IUXPMGMMSA-N
MW373.36 g/mol
LogP-0.48
Rot. Bonds9

About 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate

2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate (PubChem CID 10595495) has the molecular formula C15H23N3O8 and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate
PubChem CID10595495
Molecular FormulaC15H23N3O8
Molecular Weight373.36 g/mol
Exact Mass373.15
IUPAC Name2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate
SMILESCCOC(=O)C(C(C)=O)(C(=O)OCC)C(C(=O)OC)/C(C)=N\NC(N)=O
InChIInChI=1S/C15H23N3O8/c1-6-25-12(21)15(9(4)19,13(22)26-7-2)10(11(20)24-5)8(3)17-18-14(16)23/h10H,6-7H2,1-5H3,(H3,16,18,23)/b17-8-
InChIKeyLHBKFLJMHIIMHZ-IUXPMGMMSA-N
XLogP-0.48
TPSA163.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3E)-3-(carbamoylhydrazinylidene)-2-[(2-ethoxy-2-oxoethyl)-methylamino]butanoate
CID 10924190
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-dimethoxyphosphorylbutanoate
CID 11323884
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
ethyl (3E)-3-(carbamoylhydrazinylidene)-2-oxobutanoate
CID 10845739
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
methyl (3Z)-2-[[(Z)-2-amino-1,2-dicyanoethenyl]amino]-3-(carbamoylhydrazinylidene)butanoate
CID 11849958
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate
CID 3255004
[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino]urea
CID 122235607
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
(1-aminoethylideneamino)urea
CID 85436939

Frequently Asked Questions

What is the IUPAC name of 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate?
The IUPAC name of 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate (CID 10595495) is 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate.
What is the SMILES notation for 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate?
The canonical SMILES for 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate is CCOC(=O)C(C(C)=O)(C(=O)OCC)C(C(=O)OC)/C(C)=N\NC(N)=O.
What is the InChIKey of 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate?
The InChIKey is LHBKFLJMHIIMHZ-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H23N3O8/c1-6-25-12(21)15(9(4)19,13(22)26-7-2)10(11(20)24-5)8(3)17-18-14(16)23/h10H,6-7H2,1-5H3,(H3,16,18,23)/b17-8-.
What are the key properties of 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate?
2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate has a molecular weight of 373.36 g/mol, XLogP of -0.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O-diethyl 3-O-methyl (5Z)-5-(carbamoylhydrazinylidene)-2-oxohexane-2,2,3-tricarboxylate is sourced from PubChem (CID 10595495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).