methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate

C12H15NO4 — CID 70109240

IUPACmethyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate
SMILESCOC(=O)[C@@H](O)C/C(=N/c1ccccc1)OC
InChIInChI=1S/C12H15NO4/c1-16-11(8-10(14)12(15)17-2)13-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3/b13-11-/t10-/m0/s1
InChIKeyVRIONSQNZCUZTE-KAMHRAILSA-N
MW237.26 g/mol
LogP1.29
Rot. Bonds4

About methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate

methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate (PubChem CID 70109240) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate
PubChem CID70109240
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Namemethyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate
SMILESCOC(=O)[C@@H](O)C/C(=N/c1ccccc1)OC
InChIInChI=1S/C12H15NO4/c1-16-11(8-10(14)12(15)17-2)13-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3/b13-11-/t10-/m0/s1
InChIKeyVRIONSQNZCUZTE-KAMHRAILSA-N
XLogP1.29
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
methyl (2S)-2-hydroxy-3-trityloxypropanoate
CID 11760225
methyl 3-(benzenesulfonamido)-2-hydroxypropanoate
CID 103878768
ethyl 2-phenyliminobutanoate
CID 158237119
methyl (2R)-3-[2-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 131742808
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
methyl 2-methoxy-N,2-diphenylethanimidate
CID 23264164
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 2-(hydroxymethyl)-3-oxo-3-phenylpropanoate
CID 54180026
methyl 2-hydroxy-3-(hydroxyamino)-3-phenylpropanoate
CID 151638252

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate?
The IUPAC name of methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate (CID 70109240) is methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate is COC(=O)[C@@H](O)C/C(=N/c1ccccc1)OC.
What is the InChIKey of methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate?
The InChIKey is VRIONSQNZCUZTE-KAMHRAILSA-N. The full InChI is InChI=1S/C12H15NO4/c1-16-11(8-10(14)12(15)17-2)13-9-6-4-3-5-7-9/h3-7,10,14H,8H2,1-2H3/b13-11-/t10-/m0/s1.
What are the key properties of methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate?
methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate has a molecular weight of 237.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-4-methoxy-4-phenyliminobutanoate is sourced from PubChem (CID 70109240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).