3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid

C15H18N2O5 — CID 93211222

IUPAC3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCCCCN(C)C(=O)Cn1c(=O)oc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O5/c1-3-4-7-16(2)13(18)9-17-11-6-5-10(14(19)20)8-12(11)22-15(17)21/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyWESRMXGSULDDFH-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.55
Rot. Bonds6

About 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid

3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid (PubChem CID 93211222) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
PubChem CID93211222
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Name3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
SMILESCCCCN(C)C(=O)Cn1c(=O)oc2cc(C(=O)O)ccc21
InChIInChI=1S/C15H18N2O5/c1-3-4-7-16(2)13(18)9-17-11-6-5-10(14(19)20)8-12(11)22-15(17)21/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,20)
InChIKeyWESRMXGSULDDFH-UHFFFAOYSA-N
XLogP1.55
TPSA92.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882
3-(diethylaminomethyl)-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82063191
3-[(4-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062852
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457
N-[2-(tert-butylamino)-2-oxoethyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134052813
2-[6-[ethyl(phenyl)sulfamoyl]-2-oxo-1,3-benzoxazol-3-yl]-N,N-dimethylacetamide
CID 19259989
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
6-(2-aminopropanoyl)-3-ethyl-1,3-benzoxazol-2-one
CID 82341277
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
6-(2-chloropropanoyl)-3-propyl-1,3-benzoxazol-2-one
CID 62299172

Frequently Asked Questions

What is the IUPAC name of 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid (CID 93211222) is 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid is CCCCN(C)C(=O)Cn1c(=O)oc2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is WESRMXGSULDDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-4-7-16(2)13(18)9-17-11-6-5-10(14(19)20)8-12(11)22-15(17)21/h5-6,8H,3-4,7,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid?
3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butyl(methyl)amino]-2-oxoethyl]-2-oxo-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 93211222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).