but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

C24H31Cl2N3O7 — CID 70362034

IUPACbut-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27Cl2N3O3.C4H4O4/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15;5-3(6)1-2-4(7)8/h5-6,11,16H,2-4,7-10,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWKCYNBHDETVQBP-UHFFFAOYSA-N
MW544.43 g/mol
LogP3.01
Rot. Bonds7

About but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 70362034) has the molecular formula C24H31Cl2N3O7 and a molecular weight of 544.43 g/mol. Its IUPAC name is but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebut-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
PubChem CID70362034
Molecular FormulaC24H31Cl2N3O7
Molecular Weight544.43 g/mol
Exact Mass543.15
IUPAC Namebut-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H27Cl2N3O3.C4H4O4/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15;5-3(6)1-2-4(7)8/h5-6,11,16H,2-4,7-10,12-14H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWKCYNBHDETVQBP-UHFFFAOYSA-N
XLogP3.01
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 70383480
but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
CID 67916880
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-sulfonamide;hydrochloride
CID 22707199
2-(3,4-dichlorophenyl)-1-[(2R)-4-methylsulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 15432851
1-hydroperoxyperoxybut-2-yne;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 162111340
(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
CID 70383296
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone
CID 18394531
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[(2R)-4-(4-methylphenyl)sulfonyl-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 18394530

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (CID 70362034) is but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is WKCYNBHDETVQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O3.C4H4O4/c1-2-28-20(27)24-9-10-25(16(14-24)13-23-7-3-4-8-23)19(26)12-15-5-6-17(21)18(22)11-15;5-3(6)1-2-4(7)8/h5-6,11,16H,2-4,7-10,12-14H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 544.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 70362034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).