methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate

C13H16O4 — CID 134892502

IUPACmethyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C13H16O4/c1-10(14)17-13(2,12(15)16-3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/t13-/m1/s1
InChIKeyPSJQTDBQMNIRGC-CYBMUJFWSA-N
MW236.27 g/mol
LogP1.72
Rot. Bonds4

About methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate

methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate (PubChem CID 134892502) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
PubChem CID134892502
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@@](C)(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C13H16O4/c1-10(14)17-13(2,12(15)16-3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/t13-/m1/s1
InChIKeyPSJQTDBQMNIRGC-CYBMUJFWSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
(2S)-2-benzyl-2-methoxycarbonylbutanoic acid
CID 45141431
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
(2-methyl-1-phenylbut-3-yn-2-yl) acetate
CID 3289917

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate (CID 134892502) is methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate is COC(=O)[C@@](C)(Cc1ccccc1)OC(C)=O.
What is the InChIKey of methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate?
The InChIKey is PSJQTDBQMNIRGC-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)17-13(2,12(15)16-3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate?
methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate has a molecular weight of 236.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetyloxy-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 134892502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).