3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C13H16N2O3 — CID 54974847

IUPAC3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)NC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-3-9(2)15-13(18)11-6-10(7-14-8-11)4-5-12(16)17/h4-9H,3H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyCMQIDYZQQYWMNO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.71
Rot. Bonds5

About 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 54974847) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID54974847
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)NC(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C13H16N2O3/c1-3-9(2)15-13(18)11-6-10(7-14-8-11)4-5-12(16)17/h4-9H,3H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyCMQIDYZQQYWMNO-UHFFFAOYSA-N
XLogP1.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
3-[5-(1-thiophen-2-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76909096
3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909049
N-butan-2-yl-5-fluoropyridine-3-carboxamide
CID 115694418
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
3-[5-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974848
N-butan-2-yl-5-(tert-butylamino)pyridine-3-carboxamide
CID 109225186
(E)-3-[5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107642899
5-N-butan-2-yl-3-N-butylpyridine-3,5-dicarboxamide
CID 109101912

Frequently Asked Questions

What is the IUPAC name of 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 54974847) is 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CCC(C)NC(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is CMQIDYZQQYWMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-9(2)15-13(18)11-6-10(7-14-8-11)4-5-12(16)17/h4-9H,3H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 54974847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).