2-piperidin-3-ylbuta-2,3-dienoic acid

C9H13NO2 — CID 176520557

IUPAC2-piperidin-3-ylbuta-2,3-dienoic acid
SMILESC=C=C(C(=O)O)C1CCCNC1
InChIInChI=1S/C9H13NO2/c1-2-8(9(11)12)7-4-3-5-10-6-7/h7,10H,1,3-6H2,(H,11,12)
InChIKeyNOUCRJRGXHWZCE-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.78
Rot. Bonds2

About 2-piperidin-3-ylbuta-2,3-dienoic acid

2-piperidin-3-ylbuta-2,3-dienoic acid (PubChem CID 176520557) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-piperidin-3-ylbuta-2,3-dienoic acid.

Molecular Properties

Compound Name2-piperidin-3-ylbuta-2,3-dienoic acid
PubChem CID176520557
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-piperidin-3-ylbuta-2,3-dienoic acid
SMILESC=C=C(C(=O)O)C1CCCNC1
InChIInChI=1S/C9H13NO2/c1-2-8(9(11)12)7-4-3-5-10-6-7/h7,10H,1,3-6H2,(H,11,12)
InChIKeyNOUCRJRGXHWZCE-UHFFFAOYSA-N
XLogP0.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Piperidin-3-ylpent-2-enoic acid
CID 68465216
2-(Oxomethylidene)cyclopentane-1-carboxylic acid;piperidine
CID 87387028
2-(Piperidin-4-ylmethyl)prop-2-enoic acid
CID 89154560
2-Methylidene-5-piperidin-4-ylpentanoic acid
CID 89606138
2-Methylidene-3-piperidin-4-ylbutanoic acid
CID 89606175
2-Piperidin-3-ylprop-2-enoic acid
CID 117266899
2-(Piperidin-3-ylmethyl)prop-2-enoic acid
CID 117266961
4-(2-Methylidenebutyl)piperidine-4-carboxylic acid
CID 79425068
2-[(3R,5S)-5-ethenylpiperidin-3-yl]acetic acid
CID 102005029
4-(3-Methylbut-3-enyl)piperidine-4-carboxylic acid
CID 114473275
2-(1-Methylpiperidin-3-yl)prop-2-enoic acid
CID 117266900
2-(1-Ethylpiperidin-3-yl)prop-2-enoic acid
CID 117266903

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-3-ylbuta-2,3-dienoic acid?
The IUPAC name of 2-piperidin-3-ylbuta-2,3-dienoic acid (CID 176520557) is 2-piperidin-3-ylbuta-2,3-dienoic acid.
What is the SMILES notation for 2-piperidin-3-ylbuta-2,3-dienoic acid?
The canonical SMILES for 2-piperidin-3-ylbuta-2,3-dienoic acid is C=C=C(C(=O)O)C1CCCNC1.
What is the InChIKey of 2-piperidin-3-ylbuta-2,3-dienoic acid?
The InChIKey is NOUCRJRGXHWZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-8(9(11)12)7-4-3-5-10-6-7/h7,10H,1,3-6H2,(H,11,12).
What are the key properties of 2-piperidin-3-ylbuta-2,3-dienoic acid?
2-piperidin-3-ylbuta-2,3-dienoic acid has a molecular weight of 167.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-3-ylbuta-2,3-dienoic acid is sourced from PubChem (CID 176520557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).