3-(1-but-2-enoylpiperidin-4-yl)propanoic acid

C12H19NO3 — CID 76937512

IUPAC3-(1-but-2-enoylpiperidin-4-yl)propanoic acid
SMILESCC=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-3-11(14)13-8-6-10(7-9-13)4-5-12(15)16/h2-3,10H,4-9H2,1H3,(H,15,16)
InChIKeyNKAYOWJKEOPGPB-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds4

About 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid

3-(1-but-2-enoylpiperidin-4-yl)propanoic acid (PubChem CID 76937512) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-but-2-enoylpiperidin-4-yl)propanoic acid
PubChem CID76937512
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-(1-but-2-enoylpiperidin-4-yl)propanoic acid
SMILESCC=CC(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-2-3-11(14)13-8-6-10(7-9-13)4-5-12(15)16/h2-3,10H,4-9H2,1H3,(H,15,16)
InChIKeyNKAYOWJKEOPGPB-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
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
7-(Prop-2-enoyl)-7-azaspiro(3.5)nonane-2-carboxylic acid
CID 155822726
2-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]acetic acid
CID 94539592
1-[(E)-but-2-enoyl]piperidine-4-carboxylic acid
CID 24698061
1-[(E)-but-2-enoyl]piperidine-3-carboxylic acid
CID 24705580
4-Methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 57255615
6-(2,5-Dioxopyrrol-1-yl)-4-methylhexanoic acid
CID 64364557
3-[1-[(E)-dec-2-enoyl]piperidin-4-yl]propanoic acid
CID 89881557
2-[2-[Methyl(prop-2-enoyl)amino]ethyl]pentanoic acid
CID 90796720
2-Methyl-6-[methyl(2-methylprop-2-enoyl)amino]hexanoic acid
CID 91091537
2-Methyl-6-[methyl(prop-2-enoyl)amino]hexanoic acid
CID 91274982
2-[[Methyl(prop-2-enoyl)amino]methyl]hexanoic acid
CID 91366319

Frequently Asked Questions

What is the IUPAC name of 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid?
The IUPAC name of 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid (CID 76937512) is 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid?
The canonical SMILES for 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid is CC=CC(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid?
The InChIKey is NKAYOWJKEOPGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-3-11(14)13-8-6-10(7-9-13)4-5-12(15)16/h2-3,10H,4-9H2,1H3,(H,15,16).
What are the key properties of 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid?
3-(1-but-2-enoylpiperidin-4-yl)propanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-but-2-enoylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 76937512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).