(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid

C15H16N4O4 — CID 118020596

IUPAC(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C(C(=O)O)OC[C@H]2C)c1
InChIInChI=1S/C15H16N4O4/c1-9-3-4-12(19-16-5-6-17-19)11(7-9)13(20)18-10(2)8-23-14(18)15(21)22/h3-7,10,14H,8H2,1-2H3,(H,21,22)/t10-,14?/m1/s1
InChIKeyXIEDAIFJJRADKE-IAPIXIRKSA-N
MW316.32 g/mol
LogP0.85
Rot. Bonds3

About (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid

(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid (PubChem CID 118020596) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid
PubChem CID118020596
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C(C(=O)O)OC[C@H]2C)c1
InChIInChI=1S/C15H16N4O4/c1-9-3-4-12(19-16-5-6-17-19)11(7-9)13(20)18-10(2)8-23-14(18)15(21)22/h3-7,10,14H,8H2,1-2H3,(H,21,22)/t10-,14?/m1/s1
InChIKeyXIEDAIFJJRADKE-IAPIXIRKSA-N
XLogP0.85
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S,4S)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylate
CID 131734767
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204245
ethyl 5-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazinane-2-carboxylate
CID 118020502
(2-methyl-1,3-oxazinan-3-yl)-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 137419861
[2-(hydroxymethyl)-5-methyl-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020544
[(6R)-6-methyl-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrobromide
CID 134279335
[(2S,4S)-2-[[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-4-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 72703160
[2-(hydroxymethyl)-5-methyl-1,3-oxazolidin-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118020540
[(6R)-6-methyl-2-(5-methyl-3-pyridinyl)-1,2,5-oxadiazepan-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134279400
[(2R,5S)-2-(isoquinolin-1-yloxymethyl)-5-methylmorpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46204564
[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 67116208
imidazol-1-yl-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 118869797

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid?
The IUPAC name of (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid (CID 118020596) is (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid.
What is the SMILES notation for (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid?
The canonical SMILES for (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid is Cc1ccc(-n2nccn2)c(C(=O)N2C(C(=O)O)OC[C@H]2C)c1.
What is the InChIKey of (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid?
The InChIKey is XIEDAIFJJRADKE-IAPIXIRKSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-9-3-4-12(19-16-5-6-17-19)11(7-9)13(20)18-10(2)8-23-14(18)15(21)22/h3-7,10,14H,8H2,1-2H3,(H,21,22)/t10-,14?/m1/s1.
What are the key properties of (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid?
(4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid has a molecular weight of 316.32 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-3-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3-oxazolidine-2-carboxylic acid is sourced from PubChem (CID 118020596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).