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

C13H21NO3 — CID 81046628

IUPAC3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid
SMILESC/C=C/C(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-5-12(15)14-7-4-6-11(9-14)10(2)8-13(16)17/h3,5,10-11H,4,6-9H2,1-2H3,(H,16,17)/b5-3+
InChIKeyIQKCPLDAQNBINW-HWKANZROSA-N
MW239.31 g/mol
LogP1.91
Rot. Bonds4

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

3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid (PubChem CID 81046628) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid
PubChem CID81046628
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid
SMILESC/C=C/C(=O)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C13H21NO3/c1-3-5-12(15)14-7-4-6-11(9-14)10(2)8-13(16)17/h3,5,10-11H,4,6-9H2,1-2H3,(H,16,17)/b5-3+
InChIKeyIQKCPLDAQNBINW-HWKANZROSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]butanoic acid
CID 112746837
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
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-(methylamino)acetyl]piperidin-3-yl]butanoic acid
CID 81046132
3-[1-[(2S)-2-aminopentanoyl]piperidin-3-yl]butanoic acid
CID 103870704
3-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-3-yl]butanoic acid
CID 115867296
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
3-[1-(1-aminocyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046430
3-[1-[(2S)-oxolane-2-carbonyl]piperidin-3-yl]butanoic acid
CID 104855870

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid (CID 81046628) is 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid is C/C=C/C(=O)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid?
The InChIKey is IQKCPLDAQNBINW-HWKANZROSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-5-12(15)14-7-4-6-11(9-14)10(2)8-13(16)17/h3,5,10-11H,4,6-9H2,1-2H3,(H,16,17)/b5-3+.
What are the key properties of 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid?
3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid has a molecular weight of 239.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-but-2-enoyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).