3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate

C15H19NO5 — CID 82357232

IUPAC3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCC(C)CCOC(=O)Cn1c(=O)oc2ccc(CO)cc21
InChIInChI=1S/C15H19NO5/c1-10(2)5-6-20-14(18)8-16-12-7-11(9-17)3-4-13(12)21-15(16)19/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyXGGPIBKZTPIECI-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.68
Rot. Bonds6

About 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate

3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate (PubChem CID 82357232) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
PubChem CID82357232
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
SMILESCC(C)CCOC(=O)Cn1c(=O)oc2ccc(CO)cc21
InChIInChI=1S/C15H19NO5/c1-10(2)5-6-20-14(18)8-16-12-7-11(9-17)3-4-13(12)21-15(16)19/h3-4,7,10,17H,5-6,8-9H2,1-2H3
InChIKeyXGGPIBKZTPIECI-UHFFFAOYSA-N
XLogP1.68
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate (CID 82357232) is 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate is CC(C)CCOC(=O)Cn1c(=O)oc2ccc(CO)cc21.
What is the InChIKey of 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
The InChIKey is XGGPIBKZTPIECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(2)5-6-20-14(18)8-16-12-7-11(9-17)3-4-13(12)21-15(16)19/h3-4,7,10,17H,5-6,8-9H2,1-2H3.
What are the key properties of 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate?
3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate has a molecular weight of 293.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[5-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate is sourced from PubChem (CID 82357232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).