diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate

C15H25NO6 — CID 10852823

IUPACdiethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/CN(C)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-7-20-12(17)9-11(13(18)21-8-2)10-16(6)14(19)22-15(3,4)5/h9H,7-8,10H2,1-6H3/b11-9-
InChIKeyMYILDXIKPMWSIF-LUAWRHEFSA-N
MW315.37 g/mol
LogP1.91
Rot. Bonds6

About diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate

diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate (PubChem CID 10852823) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate
PubChem CID10852823
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Namediethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate
SMILESCCOC(=O)/C=C(/CN(C)C(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H25NO6/c1-7-20-12(17)9-11(13(18)21-8-2)10-16(6)14(19)22-15(3,4)5/h9H,7-8,10H2,1-6H3/b11-9-
InChIKeyMYILDXIKPMWSIF-LUAWRHEFSA-N
XLogP1.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate (CID 10852823) is diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate is CCOC(=O)/C=C(/CN(C)C(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate?
The InChIKey is MYILDXIKPMWSIF-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H25NO6/c1-7-20-12(17)9-11(13(18)21-8-2)10-16(6)14(19)22-15(3,4)5/h9H,7-8,10H2,1-6H3/b11-9-.
What are the key properties of diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate?
diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate has a molecular weight of 315.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]but-2-enedioate is sourced from PubChem (CID 10852823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).