propanamide;pyridin-2-ylmethyl 3-oxobutanoate

C13H18N2O4 — CID 175608980

IUPACpropanamide;pyridin-2-ylmethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccccn1.CCC(N)=O
InChIInChI=1S/C10H11NO3.C3H7NO/c1-8(12)6-10(13)14-7-9-4-2-3-5-11-9;1-2-3(4)5/h2-5H,6-7H2,1H3;2H2,1H3,(H2,4,5)
InChIKeyLQJTVQTYDNTAAV-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.99
Rot. Bonds5

About propanamide;pyridin-2-ylmethyl 3-oxobutanoate

propanamide;pyridin-2-ylmethyl 3-oxobutanoate (PubChem CID 175608980) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is propanamide;pyridin-2-ylmethyl 3-oxobutanoate.

Molecular Properties

Compound Namepropanamide;pyridin-2-ylmethyl 3-oxobutanoate
PubChem CID175608980
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namepropanamide;pyridin-2-ylmethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCc1ccccn1.CCC(N)=O
InChIInChI=1S/C10H11NO3.C3H7NO/c1-8(12)6-10(13)14-7-9-4-2-3-5-11-9;1-2-3(4)5/h2-5H,6-7H2,1H3;2H2,1H3,(H2,4,5)
InChIKeyLQJTVQTYDNTAAV-UHFFFAOYSA-N
XLogP0.99
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

pyridin-2-ylmethyl 3-trimethylsilylpropanoate
CID 11962004
pyridin-2-ylmethyl 2-cyanoacetate
CID 135348662
(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
CID 174998707
pyridin-2-ylmethyl 2-aminopropanoate
CID 83529934
bis(pyridin-2-ylmethyl) (2R,3R)-2,3-dipropylbutanedioate
CID 102384709
1-O-methyl 2-O-(pyridin-2-ylmethyl) benzene-1,2-dicarboxylate
CID 56504965
pyridin-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61320697
bis(pyridin-2-ylmethyl) (2S,3S)-2,3-dipropylbutanedioate
CID 102384710
pyridin-2-ylmethyl 5-oxooctadecanoate
CID 91700204
pyridin-2-ylmethyl 2-trimethylsilylpropanoate
CID 11962005
pyridin-2-ylmethyl 2,2-dimethylpentanoate
CID 3053080
N-(pyridin-2-ylmethoxy)butanamide;hydrochloride
CID 18406825

Frequently Asked Questions

What is the IUPAC name of propanamide;pyridin-2-ylmethyl 3-oxobutanoate?
The IUPAC name of propanamide;pyridin-2-ylmethyl 3-oxobutanoate (CID 175608980) is propanamide;pyridin-2-ylmethyl 3-oxobutanoate.
What is the SMILES notation for propanamide;pyridin-2-ylmethyl 3-oxobutanoate?
The canonical SMILES for propanamide;pyridin-2-ylmethyl 3-oxobutanoate is CC(=O)CC(=O)OCc1ccccn1.CCC(N)=O.
What is the InChIKey of propanamide;pyridin-2-ylmethyl 3-oxobutanoate?
The InChIKey is LQJTVQTYDNTAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3.C3H7NO/c1-8(12)6-10(13)14-7-9-4-2-3-5-11-9;1-2-3(4)5/h2-5H,6-7H2,1H3;2H2,1H3,(H2,4,5).
What are the key properties of propanamide;pyridin-2-ylmethyl 3-oxobutanoate?
propanamide;pyridin-2-ylmethyl 3-oxobutanoate has a molecular weight of 266.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanamide;pyridin-2-ylmethyl 3-oxobutanoate is sourced from PubChem (CID 175608980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).