4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid

C16H20N2O6 — CID 162322058

IUPAC4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H16N2O2.C4H4O4/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5H,6-10H2,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHXQSEOMCKVSUOQ-WLHGVMLRSA-N
MW336.34 g/mol
LogP1.19
Rot. Bonds4

About 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid

4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid (PubChem CID 162322058) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid
PubChem CID162322058
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.O=C(O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C12H16N2O2.C4H4O4/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5H,6-10H2,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHXQSEOMCKVSUOQ-WLHGVMLRSA-N
XLogP1.19
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid?
The IUPAC name of 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid (CID 162322058) is 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid.
What is the SMILES notation for 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid?
The canonical SMILES for 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.O=C(O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid?
The InChIKey is HXQSEOMCKVSUOQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H16N2O2.C4H4O4/c15-12(16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11;5-3(6)1-2-4(7)8/h1-5H,6-10H2,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid?
4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid has a molecular weight of 336.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylpiperazine-1-carboxylic acid;(E)-but-2-enedioic acid is sourced from PubChem (CID 162322058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).