dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate

C13H21NO7 — CID 54691513

IUPACdimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14(4)7-8(15)9(10(16)19-5)11(17)20-6/h15H,7H2,1-6H3
InChIKeyFQJZXXKMCUVHCH-UHFFFAOYSA-N
MW303.31 g/mol
LogP1.01
Rot. Bonds4

About dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate

dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate (PubChem CID 54691513) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate
PubChem CID54691513
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Namedimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(O)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14(4)7-8(15)9(10(16)19-5)11(17)20-6/h15H,7H2,1-6H3
InChIKeyFQJZXXKMCUVHCH-UHFFFAOYSA-N
XLogP1.01
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate?
The IUPAC name of dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate (CID 54691513) is dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate is COC(=O)C(C(=O)OC)=C(O)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate?
The InChIKey is FQJZXXKMCUVHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7/c1-13(2,3)21-12(18)14(4)7-8(15)9(10(16)19-5)11(17)20-6/h15H,7H2,1-6H3.
What are the key properties of dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate?
dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate has a molecular weight of 303.31 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylidene]propanedioate is sourced from PubChem (CID 54691513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).