tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate

C17H22BrNO6S — CID 126649441

IUPACtert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
SMILESCC(C)(C)OC(=O)C(C)(CCn1c(=O)oc2cc(Br)ccc21)S(C)(=O)=O
InChIInChI=1S/C17H22BrNO6S/c1-16(2,3)25-14(20)17(4,26(5,22)23)8-9-19-12-7-6-11(18)10-13(12)24-15(19)21/h6-7,10H,8-9H2,1-5H3
InChIKeyORWXJTUWXKXDEX-UHFFFAOYSA-N
MW448.34 g/mol
LogP2.89
Rot. Bonds5

About tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate

tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 126649441) has the molecular formula C17H22BrNO6S and a molecular weight of 448.34 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
PubChem CID126649441
Molecular FormulaC17H22BrNO6S
Molecular Weight448.34 g/mol
Exact Mass447.04
IUPAC Nametert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate
SMILESCC(C)(C)OC(=O)C(C)(CCn1c(=O)oc2cc(Br)ccc21)S(C)(=O)=O
InChIInChI=1S/C17H22BrNO6S/c1-16(2,3)25-14(20)17(4,26(5,22)23)8-9-19-12-7-6-11(18)10-13(12)24-15(19)21/h6-7,10H,8-9H2,1-5H3
InChIKeyORWXJTUWXKXDEX-UHFFFAOYSA-N
XLogP2.89
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 135316281
tert-butyl 4-[(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl]piperazine-1-carboxylate
CID 36697542
6-bromo-3-butyl-1,3-benzoxazol-2-one
CID 3121349
(6-bromo-2-oxo-1,3-benzoxazol-3-yl)methyl-diethylazanium
CID 6989964
6-bromo-3-[(4-fluorophenyl)sulfanylmethyl]-1,3-benzoxazol-2-one
CID 23908562
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
5-bromo-3-(2-hydroxy-2-methylpropyl)-1,3-benzoxazol-2-one
CID 118253847
6-bromo-3-(piperidin-1-ium-1-ylmethyl)-1,3-benzoxazol-2-one
CID 6990516
6-(1-bromo-2-methylsulfonylpropyl)-3-propyl-1,3-benzoxazol-2-one
CID 104521568
6-bromo-3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 36698782
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
3-nonyl-2-oxo-1,3-benzoxazole-6-carboxylic acid
CID 82062882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate (CID 126649441) is tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate is CC(C)(C)OC(=O)C(C)(CCn1c(=O)oc2cc(Br)ccc21)S(C)(=O)=O.
What is the InChIKey of tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is ORWXJTUWXKXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO6S/c1-16(2,3)25-14(20)17(4,26(5,22)23)8-9-19-12-7-6-11(18)10-13(12)24-15(19)21/h6-7,10H,8-9H2,1-5H3.
What are the key properties of tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate?
tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 448.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2-oxo-1,3-benzoxazol-3-yl)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 126649441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).