3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

C16H20N2O3 — CID 76978681

IUPAC3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CCCCN1C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C16H20N2O3/c1-2-13-5-3-4-10-18(13)16(21)14-8-6-12(11-17-14)7-9-15(19)20/h6-9,11,13H,2-5,10H2,1H3,(H,19,20)
InChIKeyNVNCBXCTBQYBLW-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.58
Rot. Bonds4

About 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid

3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 76978681) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID76978681
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC1CCCCN1C(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C16H20N2O3/c1-2-13-5-3-4-10-18(13)16(21)14-8-6-12(11-17-14)7-9-15(19)20/h6-9,11,13H,2-5,10H2,1H3,(H,19,20)
InChIKeyNVNCBXCTBQYBLW-UHFFFAOYSA-N
XLogP2.58
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.58
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

[5-(cyclohexylamino)-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109183135
3-[3-(2-ethylpyrrolidine-1-carbonyl)-4-methylphenyl]prop-2-enoic acid
CID 77064837
[5-(benzylamino)-2-pyridinyl]-(2-ethylpiperidin-1-yl)methanone
CID 109188025
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
5-(2-ethylpyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 54885795
(2-ethylpiperidin-1-yl)-[5-(3-methylpiperidin-1-yl)-2-pyridinyl]methanone
CID 109196164
(2-ethylpiperidin-1-yl)-[5-[(3-methylphenyl)methylamino]-2-pyridinyl]methanone
CID 109188527
[6-[(2S)-2-ethylpiperidine-1-carbonyl]-2-pyridinyl]-[(2S)-2-ethylpiperidin-1-yl]methanone
CID 40585097
(E)-3-[4-(2-ethylazepan-1-yl)phenyl]prop-2-enoic acid
CID 104690853
(E)-3-[6-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
CID 115966678
3-[6-[cyclopentyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978678
(2-ethylpiperidin-1-yl)-[5-(N-methylanilino)pyrazin-2-yl]methanone
CID 109288501

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid (CID 76978681) is 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is CCC1CCCCN1C(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is NVNCBXCTBQYBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-2-13-5-3-4-10-18(13)16(21)14-8-6-12(11-17-14)7-9-15(19)20/h6-9,11,13H,2-5,10H2,1H3,(H,19,20).
What are the key properties of 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid?
3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-ethylpiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76978681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).