ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate

C12H14N2O4 — CID 744798

IUPACethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
SMILESCCOC(=O)[C@@]1(O)c2ccccc2NC(=O)N1C
InChIInChI=1S/C12H14N2O4/c1-3-18-10(15)12(17)8-6-4-5-7-9(8)13-11(16)14(12)2/h4-7,17H,3H2,1-2H3,(H,13,16)/t12-/m0/s1
InChIKeyJTSCOSPQXISEEQ-LBPRGKRZSA-N
MW250.25 g/mol
LogP0.87
Rot. Bonds2

About ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate

ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate (PubChem CID 744798) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
PubChem CID744798
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Nameethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate
SMILESCCOC(=O)[C@@]1(O)c2ccccc2NC(=O)N1C
InChIInChI=1S/C12H14N2O4/c1-3-18-10(15)12(17)8-6-4-5-7-9(8)13-11(16)14(12)2/h4-7,17H,3H2,1-2H3,(H,13,16)/t12-/m0/s1
InChIKeyJTSCOSPQXISEEQ-LBPRGKRZSA-N
XLogP0.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate
CID 102347352
ethyl 15-methyl-8-propan-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2,4,6,9,11,13-hexaene-1-carboxylate
CID 134838431
ethyl 9-hydroxyfluorene-9-carboxylate
CID 139070715
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
ethyl 3-fluoro-1-methyl-2-oxoindole-3-carboxylate
CID 135043371
ethane;ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2-oxo-1H-indol-3-yl]acetate
CID 143412734
(4R)-N,N-diethyl-4-hydroxy-2-oxo-3-phenyl-1H-quinazoline-4-carboxamide
CID 796894
ethyl 1,3-dimethyl-2-methylideneindole-3-carboxylate
CID 22486115
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
ethyl 1,2-bis(but-3-enyl)-3-oxo-4H-quinoxaline-2-carboxylate
CID 132559515
ethyl 2-ethyl-3-oxo-1-propyl-4H-quinoxaline-2-carboxylate
CID 132559506

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate?
The IUPAC name of ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate (CID 744798) is ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate.
What is the SMILES notation for ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate?
The canonical SMILES for ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate is CCOC(=O)[C@@]1(O)c2ccccc2NC(=O)N1C.
What is the InChIKey of ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate?
The InChIKey is JTSCOSPQXISEEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-3-18-10(15)12(17)8-6-4-5-7-9(8)13-11(16)14(12)2/h4-7,17H,3H2,1-2H3,(H,13,16)/t12-/m0/s1.
What are the key properties of ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate?
ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-hydroxy-3-methyl-2-oxo-1H-quinazoline-4-carboxylate is sourced from PubChem (CID 744798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).