dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate

C23H31FN2O7 — CID 168568007

IUPACdimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)ccc1OCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C23H31FN2O7/c1-23(2,3)33-22(29)26-10-8-15(9-11-26)14-32-19-7-6-16(24)12-17(19)25-18(21(28)31-5)13-20(27)30-4/h6-7,12-13,15,25H,8-11,14H2,1-5H3/b18-13+
InChIKeyFBLXIXVYDVYIOT-QGOAFFKASA-N
MW466.51 g/mol
LogP3.49
Rot. Bonds7

About dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate

dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate (PubChem CID 168568007) has the molecular formula C23H31FN2O7 and a molecular weight of 466.51 g/mol. Its IUPAC name is dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
PubChem CID168568007
Molecular FormulaC23H31FN2O7
Molecular Weight466.51 g/mol
Exact Mass466.21
IUPAC Namedimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)ccc1OCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC
InChIInChI=1S/C23H31FN2O7/c1-23(2,3)33-22(29)26-10-8-15(9-11-26)14-32-19-7-6-16(24)12-17(19)25-18(21(28)31-5)13-20(27)30-4/h6-7,12-13,15,25H,8-11,14H2,1-5H3/b18-13+
InChIKeyFBLXIXVYDVYIOT-QGOAFFKASA-N
XLogP3.49
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate with MolForge

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Related Compounds

tert-butyl 4-[[2-(2,2-dicyanoethenylamino)-4-fluorophenoxy]methyl]piperidine-1-carboxylate
CID 168544359
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807
dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168568701
dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168569381
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 169358975
tert-butyl 4-[[2-fluoro-4-(2-methoxy-2-oxoethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 130475928
dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
CID 168568765
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[(4-bromo-2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 118053135
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168595044

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate (CID 168568007) is dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(F)ccc1OCC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate?
The InChIKey is FBLXIXVYDVYIOT-QGOAFFKASA-N. The full InChI is InChI=1S/C23H31FN2O7/c1-23(2,3)33-22(29)26-10-8-15(9-11-26)14-32-19-7-6-16(24)12-17(19)25-18(21(28)31-5)13-20(27)30-4/h6-7,12-13,15,25H,8-11,14H2,1-5H3/b18-13+.
What are the key properties of dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate?
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate has a molecular weight of 466.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate is sourced from PubChem (CID 168568007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).