methyl (2S)-3-methyl-2-phenylmethoxybutanoate

C13H18O3 — CID 11096185

IUPACmethyl (2S)-3-methyl-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C13H18O3/c1-10(2)12(13(14)15-3)16-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyAQWLSBIWGSPJKL-LBPRGKRZSA-N
MW222.28 g/mol
LogP2.40
Rot. Bonds5

About methyl (2S)-3-methyl-2-phenylmethoxybutanoate

methyl (2S)-3-methyl-2-phenylmethoxybutanoate (PubChem CID 11096185) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-phenylmethoxybutanoate
PubChem CID11096185
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (2S)-3-methyl-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)C(C)C
InChIInChI=1S/C13H18O3/c1-10(2)12(13(14)15-3)16-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1
InChIKeyAQWLSBIWGSPJKL-LBPRGKRZSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2R,3S,4R)-4-hydroxy-3-methyl-2-phenylmethoxypentanoate
CID 11791672
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
CID 11097976
methyl (2R,3S)-3-octadecoxy-2-phenylmethoxybutanoate
CID 163260132
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
methyl (2S)-3-hydroxy-2-phenylmethoxypropanoate
CID 12965597
methyl (2S)-2-acetyloxy-2-phenylmethoxyacetate
CID 101037708
methyl (2R)-3,3,3-trifluoro-2-phenylmethoxypropanoate
CID 102059602
methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
CID 67784782
methyl (2R,3S,4R,5E)-2,3,4-tris(phenylmethoxy)octa-5,7-dienoate
CID 23244262
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-phenylmethoxybutanoate?
The IUPAC name of methyl (2S)-3-methyl-2-phenylmethoxybutanoate (CID 11096185) is methyl (2S)-3-methyl-2-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-phenylmethoxybutanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-phenylmethoxybutanoate is COC(=O)[C@@H](OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-phenylmethoxybutanoate?
The InChIKey is AQWLSBIWGSPJKL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(2)12(13(14)15-3)16-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-phenylmethoxybutanoate?
methyl (2S)-3-methyl-2-phenylmethoxybutanoate has a molecular weight of 222.28 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-phenylmethoxybutanoate is sourced from PubChem (CID 11096185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).