2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid

C13H13N3O4 — CID 116691303

IUPAC2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1C(=O)NCCN1c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H13N3O4/c1-7-11(17)14-4-5-16(7)13-15-9-3-2-8(12(18)19)6-10(9)20-13/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H,18,19)
InChIKeySIPDDKXBCUVUST-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.85
Rot. Bonds2

About 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid

2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691303) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691303
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1C(=O)NCCN1c1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C13H13N3O4/c1-7-11(17)14-4-5-16(7)13-15-9-3-2-8(12(18)19)6-10(9)20-13/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H,18,19)
InChIKeySIPDDKXBCUVUST-UHFFFAOYSA-N
XLogP0.85
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690588
2-(2,4-dimethylpiperidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691156
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 104967637
4-(2-methyl-3-oxopiperazin-1-yl)-3-nitrobenzoic acid
CID 63607146
2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691705
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116691027
2-(4-cyclopropylpiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116690887
2-[3-(dimethylamino)pyrrolidin-1-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691253
3,5-difluoro-4-(2-methyl-3-oxopiperazin-1-yl)benzoic acid
CID 63607838
4-(4-acetylphenyl)-3-methylpiperazin-2-one
CID 55216694
2-(1,2,4-triazol-1-yl)-1,3-benzoxazole-6-carboxylic acid
CID 116689956
(3S)-4-(5-methyl-1,3-benzoxazol-2-yl)-3-propan-2-ylpiperazin-2-one
CID 97072010

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid (CID 116691303) is 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid is CC1C(=O)NCCN1c1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is SIPDDKXBCUVUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7-11(17)14-4-5-16(7)13-15-9-3-2-8(12(18)19)6-10(9)20-13/h2-3,6-7H,4-5H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxopiperazin-1-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).