3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C15H20N2O3 — CID 76909049

IUPAC3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)N(CC)C(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-4-11(3)17(5-2)15(20)13-8-12(9-16-10-13)6-7-14(18)19/h6-11H,4-5H2,1-3H3,(H,18,19)
InChIKeyQUTSCPHPCSVVPA-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.44
Rot. Bonds6

About 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76909049) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76909049
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)N(CC)C(=O)c1cncc(C=CC(=O)O)c1
InChIInChI=1S/C15H20N2O3/c1-4-11(3)17(5-2)15(20)13-8-12(9-16-10-13)6-7-14(18)19/h6-11H,4-5H2,1-3H3,(H,18,19)
InChIKeyQUTSCPHPCSVVPA-UHFFFAOYSA-N
XLogP2.44
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-[butan-2-yl(methyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 109375729
3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 54974847
(E)-3-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 109375737
3-[5-[2-(dimethylamino)ethyl-methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77004571
3-[5-[ethyl(2-methoxyethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76909118
3-(5-ethoxycarbonyl-3-pyridinyl)prop-2-enoic acid
CID 169460847
(E)-3-[5-(2-propan-2-yloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 104765260
3-[5-(5-methylhexan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77013118
3-[4-[ethyl(1-methoxypropan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912754
2-[butan-2-yl-(5-fluoropyridine-3-carbonyl)amino]acetic acid
CID 115755678
N-butan-2-yl-5,6-dichloro-N-ethylpyridine-3-carboxamide
CID 43274566
3-[5-[ethyl(methyl)sulfamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76922838

Frequently Asked Questions

What is the IUPAC name of 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76909049) is 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is CCC(C)N(CC)C(=O)c1cncc(C=CC(=O)O)c1.
What is the InChIKey of 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is QUTSCPHPCSVVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-11(3)17(5-2)15(20)13-8-12(9-16-10-13)6-7-14(18)19/h6-11H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[butan-2-yl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76909049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).