3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid

C13H22N2O3 — CID 112746837

IUPAC3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)/C=C/CN)C1
InChIInChI=1S/C13H22N2O3/c1-10(8-13(17)18)11-4-3-7-15(9-11)12(16)5-2-6-14/h2,5,10-11H,3-4,6-9,14H2,1H3,(H,17,18)/b5-2+
InChIKeyVKLNMYIYMVZQPH-GORDUTHDSA-N
MW254.33 g/mol
LogP0.85
Rot. Bonds5

About 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid

3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid (PubChem CID 112746837) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
PubChem CID112746837
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)/C=C/CN)C1
InChIInChI=1S/C13H22N2O3/c1-10(8-13(17)18)11-4-3-7-15(9-11)12(16)5-2-6-14/h2,5,10-11H,3-4,6-9,14H2,1H3,(H,17,18)/b5-2+
InChIKeyVKLNMYIYMVZQPH-GORDUTHDSA-N
XLogP0.85
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid
CID 81046628
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046487
3-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-3-yl]butanoic acid
CID 115867296
3-[1-[(2S)-2-aminopentanoyl]piperidin-3-yl]butanoic acid
CID 103870704
3-[1-[2-(methylamino)acetyl]piperidin-3-yl]butanoic acid
CID 81046132
3-[1-(1-aminocyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046430
3-[1-[2-(1-aminocyclobutyl)acetyl]piperidin-3-yl]butanoic acid
CID 81046858
3-[1-[2-[1-(aminomethyl)cyclobutyl]acetyl]piperidin-3-yl]butanoic acid
CID 81176622
3-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-3-yl]butanoic acid
CID 81047175
3-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81046948
3-[1-[(2S)-piperidine-2-carbonyl]piperidin-3-yl]butanoic acid
CID 103870702

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid (CID 112746837) is 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)/C=C/CN)C1.
What is the InChIKey of 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid?
The InChIKey is VKLNMYIYMVZQPH-GORDUTHDSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-10(8-13(17)18)11-4-3-7-15(9-11)12(16)5-2-6-14/h2,5,10-11H,3-4,6-9,14H2,1H3,(H,17,18)/b5-2+.
What are the key properties of 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid?
3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 112746837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).