dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate

C22H30N2O7 — CID 168567730

IUPACdimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1OC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)OC
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)24-12-8-9-15(14-24)30-18-11-7-6-10-16(18)23-17(20(26)29-5)13-19(25)28-4/h6-7,10-11,13,15,23H,8-9,12,14H2,1-5H3/b17-13+
InChIKeyZBGAVVDBWGVAMM-GHRIWEEISA-N
MW434.49 g/mol
LogP3.11
Rot. Bonds6

About dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate

dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate (PubChem CID 168567730) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
PubChem CID168567730
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Namedimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccccc1OC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)OC
InChIInChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)24-12-8-9-15(14-24)30-18-11-7-6-10-16(18)23-17(20(26)29-5)13-19(25)28-4/h6-7,10-11,13,15,23H,8-9,12,14H2,1-5H3/b17-13+
InChIKeyZBGAVVDBWGVAMM-GHRIWEEISA-N
XLogP3.11
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.11
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-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
CID 168568765
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751
tert-butyl 3-[2-[(2-cyanoacetyl)amino]phenoxy]pyrrolidine-1-carboxylate
CID 168522404
dimethyl (E)-2-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168569381
dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168568701
dimethyl (E)-2-[5-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]anilino]but-2-enedioate
CID 168568007
tert-butyl 3-[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenoxy]pyrrolidine-1-carboxylate
CID 168539085
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
CID 168567590
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate (CID 168567730) is dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate is COC(=O)/C=C(/Nc1ccccc1OC1CCCN(C(=O)OC(C)(C)C)C1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate?
The InChIKey is ZBGAVVDBWGVAMM-GHRIWEEISA-N. The full InChI is InChI=1S/C22H30N2O7/c1-22(2,3)31-21(27)24-12-8-9-15(14-24)30-18-11-7-6-10-16(18)23-17(20(26)29-5)13-19(25)28-4/h6-7,10-11,13,15,23H,8-9,12,14H2,1-5H3/b17-13+.
What are the key properties of dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate?
dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate has a molecular weight of 434.49 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyanilino]but-2-enedioate is sourced from PubChem (CID 168567730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).