methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate

C13H18O2 — CID 170849387

IUPACmethyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-10(11(2)13(14)15-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t10-,11-/m1/s1
InChIKeyLNXYSHPCKXLNNV-GHMZBOCLSA-N
MW206.29 g/mol
LogP2.67
Rot. Bonds4

About methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate

methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate (PubChem CID 170849387) has the molecular formula C13H18O2 and a molecular weight of 206.29 g/mol. Its IUPAC name is methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
PubChem CID170849387
Molecular FormulaC13H18O2
Molecular Weight206.29 g/mol
Exact Mass206.13
IUPAC Namemethyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)Cc1ccccc1
InChIInChI=1S/C13H18O2/c1-10(11(2)13(14)15-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t10-,11-/m1/s1
InChIKeyLNXYSHPCKXLNNV-GHMZBOCLSA-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

methyl 2-methyl-3-phenylpropanoate
CID 11105919
(3R)-2,3-dimethyl-4-phenylbutanamide
CID 140571501
methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
CID 71528128
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
methyl 2-[(1-hydroxy-3-phenylpropan-2-yl)amino]propanoate
CID 63261414
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 3-phenyl-2-triphenylstannylpropanoate
CID 15065445
methyl 2-benzyl-3-oxobutanoate
CID 10679785
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate?
The IUPAC name of methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate (CID 170849387) is methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate.
What is the SMILES notation for methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate?
The canonical SMILES for methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate is COC(=O)[C@H](C)[C@H](C)Cc1ccccc1.
What is the InChIKey of methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate?
The InChIKey is LNXYSHPCKXLNNV-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18O2/c1-10(11(2)13(14)15-3)9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate?
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate 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,3R)-2,3-dimethyl-4-phenylbutanoate is sourced from PubChem (CID 170849387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).