benzyl (2R)-2-aminooxy-3-methylbutanoate

C12H17NO3 — CID 166628600

IUPACbenzyl (2R)-2-aminooxy-3-methylbutanoate
SMILESCC(C)[C@@H](ON)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-9(2)11(16-13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m1/s1
InChIKeyYRDWVOUTFDGUAF-LLVKDONJSA-N
MW223.27 g/mol
LogP1.64
Rot. Bonds5

About benzyl (2R)-2-aminooxy-3-methylbutanoate

benzyl (2R)-2-aminooxy-3-methylbutanoate (PubChem CID 166628600) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is benzyl (2R)-2-aminooxy-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-aminooxy-3-methylbutanoate
PubChem CID166628600
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namebenzyl (2R)-2-aminooxy-3-methylbutanoate
SMILESCC(C)[C@@H](ON)C(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO3/c1-9(2)11(16-13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m1/s1
InChIKeyYRDWVOUTFDGUAF-LLVKDONJSA-N
XLogP1.64
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-aminooxy-3-methylbutanoate?
The IUPAC name of benzyl (2R)-2-aminooxy-3-methylbutanoate (CID 166628600) is benzyl (2R)-2-aminooxy-3-methylbutanoate.
What is the SMILES notation for benzyl (2R)-2-aminooxy-3-methylbutanoate?
The canonical SMILES for benzyl (2R)-2-aminooxy-3-methylbutanoate is CC(C)[C@@H](ON)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-aminooxy-3-methylbutanoate?
The InChIKey is YRDWVOUTFDGUAF-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(2)11(16-13)12(14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8,13H2,1-2H3/t11-/m1/s1.
What are the key properties of benzyl (2R)-2-aminooxy-3-methylbutanoate?
benzyl (2R)-2-aminooxy-3-methylbutanoate has a molecular weight of 223.27 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-aminooxy-3-methylbutanoate is sourced from PubChem (CID 166628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).