methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate

C13H15NO4 — CID 25138935

IUPACmethyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CO)C(=O)N2C
InChIInChI=1S/C13H15NO4/c1-14-11-4-3-8(13(17)18-2)5-9(11)6-10(7-15)12(14)16/h3-5,10,15H,6-7H2,1-2H3
InChIKeyVKZMKLIOKDIVEI-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.60
Rot. Bonds2

About methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate

methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate (PubChem CID 25138935) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
PubChem CID25138935
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC(CO)C(=O)N2C
InChIInChI=1S/C13H15NO4/c1-14-11-4-3-8(13(17)18-2)5-9(11)6-10(7-15)12(14)16/h3-5,10,15H,6-7H2,1-2H3
InChIKeyVKZMKLIOKDIVEI-UHFFFAOYSA-N
XLogP0.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-methyl-2-oxo-3,4-dihydroquinazoline-6-carboxylate
CID 156503281
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
methyl 4-bromo-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507344
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
methyl 2-(hydroxymethyl)-3,4-dimethyl-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 84634279
8-methoxycarbonyl-6-methyl-5-oxo-2,3,4,4a-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-1-carboxylic acid
CID 175493098

Frequently Asked Questions

What is the IUPAC name of methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The IUPAC name of methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate (CID 25138935) is methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate.
What is the SMILES notation for methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The canonical SMILES for methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate is COC(=O)c1ccc2c(c1)CC(CO)C(=O)N2C.
What is the InChIKey of methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
The InChIKey is VKZMKLIOKDIVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-11-4-3-8(13(17)18-2)5-9(11)6-10(7-15)12(14)16/h3-5,10,15H,6-7H2,1-2H3.
What are the key properties of methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate?
methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(hydroxymethyl)-1-methyl-2-oxo-3,4-dihydroquinoline-6-carboxylate is sourced from PubChem (CID 25138935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).