ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate

C13H15NO3 — CID 98116031

IUPACethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C(O)c2ccccc2N1
InChIInChI=1S/C13H15NO3/c1-3-17-12(16)13(2)8-11(15)9-6-4-5-7-10(9)14-13/h4-8,14-15H,3H2,1-2H3/t13-/m0/s1
InChIKeyGDJYIDZVORIFQE-ZDUSSCGKSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds2

About ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate

ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate (PubChem CID 98116031) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate
PubChem CID98116031
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C(O)c2ccccc2N1
InChIInChI=1S/C13H15NO3/c1-3-17-12(16)13(2)8-11(15)9-6-4-5-7-10(9)14-13/h4-8,14-15H,3H2,1-2H3/t13-/m0/s1
InChIKeyGDJYIDZVORIFQE-ZDUSSCGKSA-N
XLogP2.33
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-2-phenyl-1,3-dihydroquinazoline-2-carboxylate
CID 5177010
ethyl 2-(2-chloroprop-2-enyl)-3-oxo-1H-indole-2-carboxylate
CID 142664177
ethyl 2-(3-oxo-2-phenyl-1H-indol-2-yl)acetate
CID 122364960
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
2,4-dihydroxy-1H-quinoline-2-carbaldehyde
CID 88817970
4-amino-2-ethyl-1H-quinoline-2-carboxylic acid
CID 66747501
ethyl 4-hydroxy-2-methyl-5-oxofuran-2-carboxylate
CID 13278104
ethyl 4-oxo-2,2-bis(trifluoromethyl)-1H-quinazoline-3-carboxylate
CID 1046769
ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate
CID 122377703
ethyl (2R)-4-hydroxy-2-methyl-5-oxo-1-phenylpyrrole-2-carboxylate
CID 98459518
ethyl 3-(2-methoxyphenyl)-4-oxo-2-phenyl-1H-quinazoline-2-carboxylate
CID 4242299
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate?
The IUPAC name of ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate (CID 98116031) is ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate.
What is the SMILES notation for ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate?
The canonical SMILES for ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate is CCOC(=O)[C@]1(C)C=C(O)c2ccccc2N1.
What is the InChIKey of ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate?
The InChIKey is GDJYIDZVORIFQE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-17-12(16)13(2)8-11(15)9-6-4-5-7-10(9)14-13/h4-8,14-15H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate?
ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-hydroxy-2-methyl-1H-quinoline-2-carboxylate is sourced from PubChem (CID 98116031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).