methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate

C12H17NO4 — CID 172746446

IUPACmethyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate
SMILESCOC(=O)[C@@H](CCO)N(OC)c1ccccc1
InChIInChI=1S/C12H17NO4/c1-16-12(15)11(8-9-14)13(17-2)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyJUCRVRLWBRWCDB-LLVKDONJSA-N
MW239.27 g/mol
LogP0.98
Rot. Bonds6

About methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate

methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate (PubChem CID 172746446) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate
PubChem CID172746446
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate
SMILESCOC(=O)[C@@H](CCO)N(OC)c1ccccc1
InChIInChI=1S/C12H17NO4/c1-16-12(15)11(8-9-14)13(17-2)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-/m1/s1
InChIKeyJUCRVRLWBRWCDB-LLVKDONJSA-N
XLogP0.98
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate?
The IUPAC name of methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate (CID 172746446) is methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate.
What is the SMILES notation for methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate?
The canonical SMILES for methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate is COC(=O)[C@@H](CCO)N(OC)c1ccccc1.
What is the InChIKey of methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate?
The InChIKey is JUCRVRLWBRWCDB-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-12(15)11(8-9-14)13(17-2)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate?
methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-hydroxy-2-(N-methoxyanilino)butanoate is sourced from PubChem (CID 172746446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).