3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

C13H14N2O3 — CID 54974747

IUPAC3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H14N2O3/c16-12(17)4-3-10-7-11(9-14-8-10)13(18)15-5-1-2-6-15/h3-4,7-9H,1-2,5-6H2,(H,16,17)
InChIKeyHRFRTAHEUYSPGO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.42
Rot. Bonds3

About 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 54974747) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID54974747
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cncc(C(=O)N2CCCC2)c1
InChIInChI=1S/C13H14N2O3/c16-12(17)4-3-10-7-11(9-14-8-10)13(18)15-5-1-2-6-15/h3-4,7-9H,1-2,5-6H2,(H,16,17)
InChIKeyHRFRTAHEUYSPGO-UHFFFAOYSA-N
XLogP1.42
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
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

3-[5-(3,5-dimethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 76909065
3-[5-(2,6-dimethylthiomorpholine-4-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 77020631
[5-(2-phenylethenyl)-3-pyridinyl]-(4-phenylpiperidin-1-yl)methanone
CID 174395737
1-[4-[5-(piperidine-1-carbonyl)pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109102845
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
(5-ethenyl-3-pyridinyl)-morpholin-4-ylmethanone
CID 155919849
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
azepan-1-yl-[5-(diethylamino)-3-pyridinyl]methanone
CID 109238896
(Z)-3-(5-fluoro-3-pyridinyl)prop-2-enoic acid
CID 97054332
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847

Frequently Asked Questions

What is the IUPAC name of 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 54974747) is 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is O=C(O)C=Cc1cncc(C(=O)N2CCCC2)c1.
What is the InChIKey of 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is HRFRTAHEUYSPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-12(17)4-3-10-7-11(9-14-8-10)13(18)15-5-1-2-6-15/h3-4,7-9H,1-2,5-6H2,(H,16,17).
What are the key properties of 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 246.27 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 3-[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 54974747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).