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

C23H29Cl2N3O7 — CID 6442840

IUPAC(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyABTNETSDXZBJTE-WLHGVMLRSA-N
MW530.41 g/mol
LogP2.62
Rot. Bonds6

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

(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (PubChem CID 6442840) has the molecular formula C23H29Cl2N3O7 and a molecular weight of 530.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
PubChem CID6442840
Molecular FormulaC23H29Cl2N3O7
Molecular Weight530.41 g/mol
Exact Mass529.14
IUPAC Name(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyABTNETSDXZBJTE-WLHGVMLRSA-N
XLogP2.62
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate (CID 6442840) is (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
The InChIKey is ABTNETSDXZBJTE-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H25Cl2N3O3.C4H4O4/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14;5-3(6)1-2-4(7)8/h4-5,10,15H,2-3,6-9,11-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate?
(E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate has a molecular weight of 530.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 6442840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).