methyl (2R)-2-benzyl-3-methylbutanoate

C13H18O2 — CID 59852467

IUPACmethyl (2R)-2-benzyl-3-methylbutanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C13H18O2/c1-10(2)12(13(14)15-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKeyJGHLITBBZZVLBT-GFCCVEGCSA-N
MW206.29 g/mol
LogP2.67
Rot. Bonds4

About methyl (2R)-2-benzyl-3-methylbutanoate

methyl (2R)-2-benzyl-3-methylbutanoate (PubChem CID 59852467) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is methyl (2R)-2-benzyl-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-benzyl-3-methylbutanoate
PubChem CID59852467
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namemethyl (2R)-2-benzyl-3-methylbutanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)C(C)C
InChIInChI=1S/C13H18O2/c1-10(2)12(13(14)15-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1
InChIKeyJGHLITBBZZVLBT-GFCCVEGCSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (2R)-2-benzyl-3-methylbutanoate
CID 89429198
propan-2-yl (2S)-2-benzyl-3-methylbutanoate
CID 132595294
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl 3-methyl-2-[(2-phenylethylamino)methyl]butanoate
CID 14442921
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
CID 58340187
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2S,3R)-2-benzyl-3-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 129432504
ethyl (2R,3R)-2-benzyl-3,4-dimethylpentanoate
CID 11459321
2-benzyl-3-methyl-N-(3-methylbutan-2-yl)butanamide
CID 142050065

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-benzyl-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-benzyl-3-methylbutanoate (CID 59852467) is methyl (2R)-2-benzyl-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-benzyl-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-benzyl-3-methylbutanoate is COC(=O)[C@H](Cc1ccccc1)C(C)C.
What is the InChIKey of methyl (2R)-2-benzyl-3-methylbutanoate?
The InChIKey is JGHLITBBZZVLBT-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(2)12(13(14)15-3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3/t12-/m1/s1.
What are the key properties of methyl (2R)-2-benzyl-3-methylbutanoate?
methyl (2R)-2-benzyl-3-methylbutanoate has a molecular weight of 206.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-benzyl-3-methylbutanoate is sourced from PubChem (CID 59852467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).