(3R)-3-anilinooxy-4-methylpentan-2-one

C12H17NO2 — CID 11310287

IUPAC(3R)-3-anilinooxy-4-methylpentan-2-one
SMILESCC(=O)[C@H](ONc1ccccc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)12(10(3)14)15-13-11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-/m1/s1
InChIKeySMNYIIVUNNBFBZ-GFCCVEGCSA-N
MW207.27 g/mol
LogP2.64
Rot. Bonds5

About (3R)-3-anilinooxy-4-methylpentan-2-one

(3R)-3-anilinooxy-4-methylpentan-2-one (PubChem CID 11310287) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (3R)-3-anilinooxy-4-methylpentan-2-one.

Molecular Properties

Compound Name(3R)-3-anilinooxy-4-methylpentan-2-one
PubChem CID11310287
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(3R)-3-anilinooxy-4-methylpentan-2-one
SMILESCC(=O)[C@H](ONc1ccccc1)C(C)C
InChIInChI=1S/C12H17NO2/c1-9(2)12(10(3)14)15-13-11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-/m1/s1
InChIKeySMNYIIVUNNBFBZ-GFCCVEGCSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R)-3-anilinooxy-4-methylpentan-2-one?
The IUPAC name of (3R)-3-anilinooxy-4-methylpentan-2-one (CID 11310287) is (3R)-3-anilinooxy-4-methylpentan-2-one.
What is the SMILES notation for (3R)-3-anilinooxy-4-methylpentan-2-one?
The canonical SMILES for (3R)-3-anilinooxy-4-methylpentan-2-one is CC(=O)[C@H](ONc1ccccc1)C(C)C.
What is the InChIKey of (3R)-3-anilinooxy-4-methylpentan-2-one?
The InChIKey is SMNYIIVUNNBFBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)12(10(3)14)15-13-11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-/m1/s1.
What are the key properties of (3R)-3-anilinooxy-4-methylpentan-2-one?
(3R)-3-anilinooxy-4-methylpentan-2-one has a molecular weight of 207.27 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-anilinooxy-4-methylpentan-2-one is sourced from PubChem (CID 11310287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).