(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate

C30H38N2O6 — CID 20838136

IUPAC(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CC(c2ccccc2)N2CCCC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H34N2O2.C4H4O4/c1-2-30-25(29)26(23-13-7-4-8-14-23)15-19-27(20-16-26)21-24(28-17-9-10-18-28)22-11-5-3-6-12-22;5-3(6)1-2-4(7)8/h3-8,11-14,24H,2,9-10,15-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyISEUIYRDFDTFRV-BTJKTKAUSA-N
MW522.64 g/mol
LogP4.13
Rot. Bonds9

About (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate

(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate (PubChem CID 20838136) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate
PubChem CID20838136
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Name(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(CC(c2ccccc2)N2CCCC2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C26H34N2O2.C4H4O4/c1-2-30-25(29)26(23-13-7-4-8-14-23)15-19-27(20-16-26)21-24(28-17-9-10-18-28)22-11-5-3-6-12-22;5-3(6)1-2-4(7)8/h3-8,11-14,24H,2,9-10,15-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyISEUIYRDFDTFRV-BTJKTKAUSA-N
XLogP4.13
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;ethyl 1-[2-(diethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 20838141
ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 26013
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate
CID 97215021
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
ethyl 4-phenyl-1-(1-phenylcyclohexyl)piperidine-4-carboxylate;hydrobromide
CID 138396780
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
ethyl 1-(oxolan-2-ylmethyl)-4-phenylpiperidine-4-carboxylate
CID 11971870
ethyl 1-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]-4-phenylpiperidine-4-carboxylate
CID 75372463
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
ethyl 1-[2-(4-fluoroanilino)-2-oxoethyl]-4-phenylpiperidine-4-carboxylate
CID 5021379

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate (CID 20838136) is (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(CC(c2ccccc2)N2CCCC2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate?
The InChIKey is ISEUIYRDFDTFRV-BTJKTKAUSA-N. The full InChI is InChI=1S/C26H34N2O2.C4H4O4/c1-2-30-25(29)26(23-13-7-4-8-14-23)15-19-27(20-16-26)21-24(28-17-9-10-18-28)22-11-5-3-6-12-22;5-3(6)1-2-4(7)8/h3-8,11-14,24H,2,9-10,15-21H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate?
(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate has a molecular weight of 522.64 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 20838136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).