methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate

C12H15NO3 — CID 10977007

IUPACmethyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CO/N=C/c1ccccc1
InChIInChI=1S/C12H15NO3/c1-10(12(14)15-2)9-16-13-8-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3/b13-8+/t10-/m1/s1
InChIKeyVPQIVKWJMZOBJS-SEEODLKFSA-N
MW221.26 g/mol
LogP1.85
Rot. Bonds5

About methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate

methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate (PubChem CID 10977007) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
PubChem CID10977007
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate
SMILESCOC(=O)[C@H](C)CO/N=C/c1ccccc1
InChIInChI=1S/C12H15NO3/c1-10(12(14)15-2)9-16-13-8-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3/b13-8+/t10-/m1/s1
InChIKeyVPQIVKWJMZOBJS-SEEODLKFSA-N
XLogP1.85
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-methyl-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]oxypropanoate
CID 10913234
(2R)-2-methyl-3-[(E)-(4-methylphenyl)methylideneamino]oxypropanoic acid
CID 11042278
methyl 2-[2-[[(Z)-benzylideneamino]oxymethyl]phenyl]-2-hydroxyacetate
CID 86754441
methyl (2R)-3-(fluoren-9-ylideneamino)oxy-2-methylpropanoate
CID 11748451
(2S)-3-[(E)-(3-chlorophenyl)methylideneamino]oxy-2-methylpropanoic acid
CID 11042891
3-[(E)-benzylideneamino]oxy-2-fluoropropan-1-amine
CID 88596184
3-(benzylideneamino)oxy-2-fluoropropan-1-amine
CID 54426096
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
ethyl 2-[[(E)-benzylideneamino]oxymethyl]-3-(4-fluorophenyl)-3-hydroxypropanoate
CID 11530312
methyl 2-methyl-3-(2-methylphenoxy)propanoate
CID 43537668

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate?
The IUPAC name of methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate (CID 10977007) is methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate.
What is the SMILES notation for methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate?
The canonical SMILES for methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate is COC(=O)[C@H](C)CO/N=C/c1ccccc1.
What is the InChIKey of methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate?
The InChIKey is VPQIVKWJMZOBJS-SEEODLKFSA-N. The full InChI is InChI=1S/C12H15NO3/c1-10(12(14)15-2)9-16-13-8-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3/b13-8+/t10-/m1/s1.
What are the key properties of methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate?
methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate has a molecular weight of 221.26 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(E)-benzylideneamino]oxy-2-methylpropanoate is sourced from PubChem (CID 10977007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).