(E)-but-2-enedioic acid;1-propan-2-ylpiperazine

C11H20N2O4 — CID 70108433

IUPAC(E)-but-2-enedioic acid;1-propan-2-ylpiperazine
SMILESCC(C)N1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H16N2.C4H4O4/c1-7(2)9-5-3-8-4-6-9;5-3(6)1-2-4(7)8/h7-8H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFQWRFRRKXBPMLR-WLHGVMLRSA-N
MW244.29 g/mol
LogP0.01
Rot. Bonds3

About (E)-but-2-enedioic acid;1-propan-2-ylpiperazine

(E)-but-2-enedioic acid;1-propan-2-ylpiperazine (PubChem CID 70108433) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-propan-2-ylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-propan-2-ylpiperazine
PubChem CID70108433
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(E)-but-2-enedioic acid;1-propan-2-ylpiperazine
SMILESCC(C)N1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C7H16N2.C4H4O4/c1-7(2)9-5-3-8-4-6-9;5-3(6)1-2-4(7)8/h7-8H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFQWRFRRKXBPMLR-WLHGVMLRSA-N
XLogP0.01
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.01
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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Related Compounds

1-propan-2-ylpiperazine;vanadium
CID 162375922
1-methyl-7-propan-2-yl-1,4,7,10-tetrazacyclododecane
CID 145053856
2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
CID 58654629
but-2-enedioic acid;piperazine
CID 173189024
(Z)-but-2-enedioic acid;1-ethylpiperazine
CID 175604137
1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 158027588
dodecanoic acid;1-propan-2-ylpiperazine
CID 175450596
methane;1-propan-2-ylazepane;1-propan-2-ylpiperazine;1-propan-2-ylpiperidine;1-propan-2-ylpyrrolidine
CID 157479144
N,N-dimethylpropan-2-amine;1-propan-2-ylpiperazine
CID 160682152
(E)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
CID 23062630
(Z)-3-(1-propan-2-ylpiperidin-4-yl)prop-2-enoic acid
CID 117266122
2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid
CID 59046607

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-propan-2-ylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-propan-2-ylpiperazine (CID 70108433) is (E)-but-2-enedioic acid;1-propan-2-ylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-propan-2-ylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-propan-2-ylpiperazine is CC(C)N1CCNCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-propan-2-ylpiperazine?
The InChIKey is FQWRFRRKXBPMLR-WLHGVMLRSA-N. The full InChI is InChI=1S/C7H16N2.C4H4O4/c1-7(2)9-5-3-8-4-6-9;5-3(6)1-2-4(7)8/h7-8H,3-6H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-propan-2-ylpiperazine?
(E)-but-2-enedioic acid;1-propan-2-ylpiperazine has a molecular weight of 244.29 g/mol, XLogP of 0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-propan-2-ylpiperazine is sourced from PubChem (CID 70108433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).