3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid

C16H17NO4 — CID 103973764

IUPAC3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid
SMILESCCOC(=O)C(C)(Cc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H17NO4/c1-3-21-15(20)16(2,14(18)19)10-12-9-8-11-6-4-5-7-13(11)17-12/h4-9H,3,10H2,1-2H3,(H,18,19)
InChIKeyXYAMILJPYBMTCG-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.43
Rot. Bonds5

About 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid

3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid (PubChem CID 103973764) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid
PubChem CID103973764
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid
SMILESCCOC(=O)C(C)(Cc1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C16H17NO4/c1-3-21-15(20)16(2,14(18)19)10-12-9-8-11-6-4-5-7-13(11)17-12/h4-9H,3,10H2,1-2H3,(H,18,19)
InChIKeyXYAMILJPYBMTCG-UHFFFAOYSA-N
XLogP2.43
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloropyrimidin-4-yl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 112751497
CID 67646015
CID 67646015
ethyl 2-amino-3-quinolin-2-ylpropanoate
CID 5002488
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
ethyl 2-methyl-3-quinolin-2-ylpropanoate
CID 59134939
ethyl (2S)-2-amino-2-(benzo[f]quinolin-3-ylmethyl)-3,3,3-trifluoropropanoate
CID 122372496
3-ethoxy-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 113360386
3,3-dimethyl-1-quinolin-2-ylpentan-2-one
CID 55103254
(2R)-3-ethoxy-2-methyl-3-oxo-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 101480008
ethyl (2S)-2-cyano-3-quinolin-2-ylpropanoate
CID 98041403
ethyl 2-[propan-2-yl(quinolin-2-ylmethyl)amino]acetate
CID 62027380
3,3-dimethyl-N-(quinolin-2-ylmethyl)butanamide
CID 110734097

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid?
The IUPAC name of 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid (CID 103973764) is 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid?
The canonical SMILES for 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid is CCOC(=O)C(C)(Cc1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid?
The InChIKey is XYAMILJPYBMTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-21-15(20)16(2,14(18)19)10-12-9-8-11-6-4-5-7-13(11)17-12/h4-9H,3,10H2,1-2H3,(H,18,19).
What are the key properties of 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid?
3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-methyl-3-oxo-2-(quinolin-2-ylmethyl)propanoic acid is sourced from PubChem (CID 103973764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).