3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one

C13H18N2O3 — CID 114228581

IUPAC3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one
SMILESCOC(C)(C)C(N)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C13H18N2O3/c1-13(2,17-3)11(14)8-15-9-6-4-5-7-10(9)18-12(15)16/h4-7,11H,8,14H2,1-3H3
InChIKeyMIRGAQQDTKOURT-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.35
Rot. Bonds4

About 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one

3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one (PubChem CID 114228581) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one
PubChem CID114228581
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one
SMILESCOC(C)(C)C(N)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C13H18N2O3/c1-13(2,17-3)11(14)8-15-9-6-4-5-7-10(9)18-12(15)16/h4-7,11H,8,14H2,1-3H3
InChIKeyMIRGAQQDTKOURT-UHFFFAOYSA-N
XLogP1.35
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one (CID 114228581) is 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one is COC(C)(C)C(N)Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one?
The InChIKey is MIRGAQQDTKOURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,17-3)11(14)8-15-9-6-4-5-7-10(9)18-12(15)16/h4-7,11H,8,14H2,1-3H3.
What are the key properties of 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one?
3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one has a molecular weight of 250.30 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-3-methoxy-3-methylbutyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 114228581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).