1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid

C14H16N2O3 — CID 43170452

IUPAC1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C14H16N2O3/c17-13(4-3-11-2-1-7-15-10-11)16-8-5-12(6-9-16)14(18)19/h1-4,7,10,12H,5-6,8-9H2,(H,18,19)/b4-3+
InChIKeyAGBMGSRJBBIKAW-ONEGZZNKSA-N
MW260.29 g/mol
LogP1.42
Rot. Bonds3

About 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid

1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 43170452) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID43170452
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2cccnc2)CC1
InChIInChI=1S/C14H16N2O3/c17-13(4-3-11-2-1-7-15-10-11)16-8-5-12(6-9-16)14(18)19/h1-4,7,10,12H,5-6,8-9H2,(H,18,19)/b4-3+
InChIKeyAGBMGSRJBBIKAW-ONEGZZNKSA-N
XLogP1.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-pyridin-3-ylprop-2-enoyl)piperidine-4-carboxylic acid
CID 74865282
2-methyl-1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid
CID 106741747
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 103900724
(E)-1-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 75407811
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920
(E)-1-(3-benzylpyrrolidin-1-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 75407724
1-[3-(3-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 74868259
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 38006125
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid (CID 43170452) is 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2cccnc2)CC1.
What is the InChIKey of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is AGBMGSRJBBIKAW-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13(4-3-11-2-1-7-15-10-11)16-8-5-12(6-9-16)14(18)19/h1-4,7,10,12H,5-6,8-9H2,(H,18,19)/b4-3+.
What are the key properties of 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 43170452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).