dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate

C17H22N2O6 — CID 168570010

IUPACdimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)19-12-8-6-11(7-9-12)18-13(15(21)24-5)10-14(20)23-4/h6-10,18H,1-5H3,(H,19,22)/b13-10+
InChIKeyHLKPNPAQXFGMLB-JLHYYAGUSA-N
MW350.37 g/mol
LogP2.68
Rot. Bonds5

About dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate

dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate (PubChem CID 168570010) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
PubChem CID168570010
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Namedimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)19-12-8-6-11(7-9-12)18-13(15(21)24-5)10-14(20)23-4/h6-10,18H,1-5H3,(H,19,22)/b13-10+
InChIKeyHLKPNPAQXFGMLB-JLHYYAGUSA-N
XLogP2.68
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168569555
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[3-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]but-2-enedioate
CID 168567333
dimethyl (E)-2-(4-cyclopropylanilino)but-2-enedioate
CID 168570091
dimethyl (E)-2-(4-sulfamoylanilino)but-2-enedioate
CID 168565932
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
dimethyl (E)-2-[4-(2,2,2-trifluoroethoxy)anilino]but-2-enedioate
CID 168568796
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
dimethyl (E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]but-2-enedioate
CID 168570197
tert-butyl N-[4-(prop-2-enoylamino)phenyl]carbamate
CID 70001681

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate (CID 168570010) is dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
The InChIKey is HLKPNPAQXFGMLB-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-17(2,3)25-16(22)19-12-8-6-11(7-9-12)18-13(15(21)24-5)10-14(20)23-4/h6-10,18H,1-5H3,(H,19,22)/b13-10+.
What are the key properties of dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate has a molecular weight of 350.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate is sourced from PubChem (CID 168570010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).