methyl (2S)-2-(benzylideneamino)-3-methylbutanoate

C13H17NO2 — CID 11806192

IUPACmethyl (2S)-2-(benzylideneamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO2/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11/h4-10,12H,1-3H3/b14-9+/t12-/m0/s1
InChIKeySWJMYFGBQCCKMR-IGVUGNCQSA-N
MW219.28 g/mol
LogP2.30
Rot. Bonds4

About methyl (2S)-2-(benzylideneamino)-3-methylbutanoate

methyl (2S)-2-(benzylideneamino)-3-methylbutanoate (PubChem CID 11806192) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2S)-2-(benzylideneamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzylideneamino)-3-methylbutanoate
PubChem CID11806192
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2S)-2-(benzylideneamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](/N=C/c1ccccc1)C(C)C
InChIInChI=1S/C13H17NO2/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11/h4-10,12H,1-3H3/b14-9+/t12-/m0/s1
InChIKeySWJMYFGBQCCKMR-IGVUGNCQSA-N
XLogP2.30
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzylideneamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(benzylideneamino)-3-methylbutanoate (CID 11806192) is methyl (2S)-2-(benzylideneamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(benzylideneamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(benzylideneamino)-3-methylbutanoate is COC(=O)[C@@H](/N=C/c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-(benzylideneamino)-3-methylbutanoate?
The InChIKey is SWJMYFGBQCCKMR-IGVUGNCQSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11/h4-10,12H,1-3H3/b14-9+/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(benzylideneamino)-3-methylbutanoate?
methyl (2S)-2-(benzylideneamino)-3-methylbutanoate has a molecular weight of 219.28 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzylideneamino)-3-methylbutanoate is sourced from PubChem (CID 11806192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).