3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid

C13H21NO3 — CID 55049127

IUPAC3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid
SMILESCC(C)=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-10(2)9-12(15)14-7-5-11(6-8-14)3-4-13(16)17/h9,11H,3-8H2,1-2H3,(H,16,17)
InChIKeyPXHQFWSCBQJUTP-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.06
Rot. Bonds4

About 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid

3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid (PubChem CID 55049127) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid
PubChem CID55049127
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid
SMILESCC(C)=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C13H21NO3/c1-10(2)9-12(15)14-7-5-11(6-8-14)3-4-13(16)17/h9,11H,3-8H2,1-2H3,(H,16,17)
InChIKeyPXHQFWSCBQJUTP-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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-(Prop-2-enoyl)piperidin-4-yl)propanoic acid
CID 62217305
3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid
CID 164641557
2-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]acetic acid
CID 94539592
1-(3-Methylbut-2-enoyl)piperidine-3-carboxylic acid
CID 43149207
1-(3-Methylbut-2-enoyl)piperidine-2-carboxylic acid
CID 43149208
6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoic acid
CID 66794675
3-[1-[(E)-dec-2-enoyl]piperidin-4-yl]propanoic acid
CID 89881557
2-Methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid
CID 91091537
2-[[Methyl(2-methylprop-2-enoyl)amino]methyl]hexanoic acid
CID 91186254
2-Methyl-6-[methyl(prop-2-enoyl)amino]hexanoic acid
CID 91274982
3-(1-Dec-2-enoylpiperidin-4-yl)propanoic acid
CID 123960717
1-(3-Methylbut-2-enoyl)piperidine-4-carboxylic acid
CID 43149202

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid (CID 55049127) is 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid is CC(C)=CC(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid?
The InChIKey is PXHQFWSCBQJUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(2)9-12(15)14-7-5-11(6-8-14)3-4-13(16)17/h9,11H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid?
3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylbut-2-enoyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 55049127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).