ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate

C15H22N2O5 — CID 67471522

IUPACethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate
SMILESCCCCOc1c(C(=O)NCCC(=O)OCC)[nH]ccc1=O
InChIInChI=1S/C15H22N2O5/c1-3-5-10-22-14-11(18)6-8-16-13(14)15(20)17-9-7-12(19)21-4-2/h6,8H,3-5,7,9-10H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyHBMDATDTLVAEMK-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.24
Rot. Bonds9

About ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate

ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate (PubChem CID 67471522) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate
PubChem CID67471522
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Nameethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate
SMILESCCCCOc1c(C(=O)NCCC(=O)OCC)[nH]ccc1=O
InChIInChI=1S/C15H22N2O5/c1-3-5-10-22-14-11(18)6-8-16-13(14)15(20)17-9-7-12(19)21-4-2/h6,8H,3-5,7,9-10H2,1-2H3,(H,16,18)(H,17,20)
InChIKeyHBMDATDTLVAEMK-UHFFFAOYSA-N
XLogP1.24
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate (CID 67471522) is ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate is CCCCOc1c(C(=O)NCCC(=O)OCC)[nH]ccc1=O.
What is the InChIKey of ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate?
The InChIKey is HBMDATDTLVAEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-3-5-10-22-14-11(18)6-8-16-13(14)15(20)17-9-7-12(19)21-4-2/h6,8H,3-5,7,9-10H2,1-2H3,(H,16,18)(H,17,20).
What are the key properties of ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate?
ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate has a molecular weight of 310.35 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-butoxy-4-oxo-1H-pyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 67471522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).