[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate

C11H15NO3 — CID 95004375

IUPAC[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
SMILESCNC[C@H](O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C11H15NO3/c1-8(13)15-10-5-3-9(4-6-10)11(14)7-12-2/h3-6,11-12,14H,7H2,1-2H3/t11-/m0/s1
InChIKeyZOFHIJNMLWVMLQ-NSHDSACASA-N
MW209.24 g/mol
LogP0.86
Rot. Bonds4

About [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate

[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate (PubChem CID 95004375) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
PubChem CID95004375
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate
SMILESCNC[C@H](O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C11H15NO3/c1-8(13)15-10-5-3-9(4-6-10)11(14)7-12-2/h3-6,11-12,14H,7H2,1-2H3/t11-/m0/s1
InChIKeyZOFHIJNMLWVMLQ-NSHDSACASA-N
XLogP0.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate?
The IUPAC name of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate (CID 95004375) is [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate?
The canonical SMILES for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate is CNC[C@H](O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate?
The InChIKey is ZOFHIJNMLWVMLQ-NSHDSACASA-N. The full InChI is InChI=1S/C11H15NO3/c1-8(13)15-10-5-3-9(4-6-10)11(14)7-12-2/h3-6,11-12,14H,7H2,1-2H3/t11-/m0/s1.
What are the key properties of [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate?
[4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate has a molecular weight of 209.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] acetate is sourced from PubChem (CID 95004375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).