2-piperazin-1-ylbut-3-enoic acid

C8H14N2O2 — CID 130492255

IUPAC2-piperazin-1-ylbut-3-enoic acid
SMILESC=CC(C(=O)O)N1CCNCC1
InChIInChI=1S/C8H14N2O2/c1-2-7(8(11)12)10-5-3-9-4-6-10/h2,7,9H,1,3-6H2,(H,11,12)
InChIKeyAWCNOSXKZAUXBZ-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.47
Rot. Bonds3

About 2-piperazin-1-ylbut-3-enoic acid

2-piperazin-1-ylbut-3-enoic acid (PubChem CID 130492255) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-piperazin-1-ylbut-3-enoic acid.

Molecular Properties

Compound Name2-piperazin-1-ylbut-3-enoic acid
PubChem CID130492255
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name2-piperazin-1-ylbut-3-enoic acid
SMILESC=CC(C(=O)O)N1CCNCC1
InChIInChI=1S/C8H14N2O2/c1-2-7(8(11)12)10-5-3-9-4-6-10/h2,7,9H,1,3-6H2,(H,11,12)
InChIKeyAWCNOSXKZAUXBZ-UHFFFAOYSA-N
XLogP-0.47
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-piperazin-1-ylprop-2-en-1-ol
CID 66821299
2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
CID 174209258
(E)-but-2-enedioic acid;1-propan-2-ylpiperazine
CID 70108433
(2S)-2-phenyl-2-piperazin-1-ylacetic acid
CID 93409057
(2R)-3,3-dimethyl-2-piperazin-1-ylbutanoic acid
CID 97170402
2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanedioic acid
CID 59046607
2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
CID 57254174
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
2-[4,7-bis(1-carboxy-2,2-dimethylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]-3,3-dimethylbutanoic acid
CID 67200360
2-(7-methyl-1,4,7,10-tetrazacyclododec-1-yl)propanoic acid
CID 58654629
2-piperazin-1-ylbutanedioic acid;dihydrochloride
CID 68966423
4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131631160

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylbut-3-enoic acid?
The IUPAC name of 2-piperazin-1-ylbut-3-enoic acid (CID 130492255) is 2-piperazin-1-ylbut-3-enoic acid.
What is the SMILES notation for 2-piperazin-1-ylbut-3-enoic acid?
The canonical SMILES for 2-piperazin-1-ylbut-3-enoic acid is C=CC(C(=O)O)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylbut-3-enoic acid?
The InChIKey is AWCNOSXKZAUXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-2-7(8(11)12)10-5-3-9-4-6-10/h2,7,9H,1,3-6H2,(H,11,12).
What are the key properties of 2-piperazin-1-ylbut-3-enoic acid?
2-piperazin-1-ylbut-3-enoic acid has a molecular weight of 170.21 g/mol, XLogP of -0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylbut-3-enoic acid is sourced from PubChem (CID 130492255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).