dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate

C17H21FN2O6 — CID 168569555

IUPACdimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C17H21FN2O6/c1-17(2,3)26-16(23)20-12-8-10(6-7-11(12)18)19-13(15(22)25-5)9-14(21)24-4/h6-9,19H,1-5H3,(H,20,23)/b13-9+
InChIKeyNAIIGMNPBNIUAC-UKTHLTGXSA-N
MW368.36 g/mol
LogP2.81
Rot. Bonds5

About dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate

dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate (PubChem CID 168569555) has the molecular formula C17H21FN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
PubChem CID168569555
Molecular FormulaC17H21FN2O6
Molecular Weight368.36 g/mol
Exact Mass368.14
IUPAC Namedimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)C(=O)OC
InChIInChI=1S/C17H21FN2O6/c1-17(2,3)26-16(23)20-12-8-10(6-7-11(12)18)19-13(15(22)25-5)9-14(21)24-4/h6-9,19H,1-5H3,(H,20,23)/b13-9+
InChIKeyNAIIGMNPBNIUAC-UKTHLTGXSA-N
XLogP2.81
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.81
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-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate
CID 168570010
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
dimethyl (E)-2-[3-methoxy-4-(methoxycarbonylamino)anilino]but-2-enedioate
CID 168568697
tert-butyl N-[2-fluoro-5-(propylamino)phenyl]carbamate
CID 107240581
dimethyl (E)-2-[4-(2,2-dimethylpropoxy)-3-fluoroanilino]but-2-enedioate
CID 168567999
tert-butyl N-[2-fluoro-5-(prop-2-ynylamino)phenyl]carbamate
CID 107240618
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
tert-butyl N-[5-[(2-cyanoacetyl)amino]-2-fluorophenyl]carbamate
CID 168521828

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate (CID 168569555) is dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc(F)c(NC(=O)OC(C)(C)C)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
The InChIKey is NAIIGMNPBNIUAC-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H21FN2O6/c1-17(2,3)26-16(23)20-12-8-10(6-7-11(12)18)19-13(15(22)25-5)9-14(21)24-4/h6-9,19H,1-5H3,(H,20,23)/b13-9+.
What are the key properties of dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate?
dimethyl (E)-2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate has a molecular weight of 368.36 g/mol, XLogP of 2.81, 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-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]but-2-enedioate is sourced from PubChem (CID 168569555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).