ethyl (2S)-3,3-dimethyl-2-phenylbutanoate

C14H20O2 — CID 66805498

IUPACethyl (2S)-3,3-dimethyl-2-phenylbutanoate
SMILESCCOC(=O)[C@H](c1ccccc1)C(C)(C)C
InChIInChI=1S/C14H20O2/c1-5-16-13(15)12(14(2,3)4)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3/t12-/m0/s1
InChIKeyIKVNZMMEYTVOOP-LBPRGKRZSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds3

About ethyl (2S)-3,3-dimethyl-2-phenylbutanoate

ethyl (2S)-3,3-dimethyl-2-phenylbutanoate (PubChem CID 66805498) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethyl (2S)-3,3-dimethyl-2-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3-dimethyl-2-phenylbutanoate
PubChem CID66805498
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Nameethyl (2S)-3,3-dimethyl-2-phenylbutanoate
SMILESCCOC(=O)[C@H](c1ccccc1)C(C)(C)C
InChIInChI=1S/C14H20O2/c1-5-16-13(15)12(14(2,3)4)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3/t12-/m0/s1
InChIKeyIKVNZMMEYTVOOP-LBPRGKRZSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
diethyl 2,2-bis(3,3-dimethyl-2-oxo-1-phenylbutyl)propanedioate
CID 57350685
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
CID 102106663
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
diethyl (3R)-2-oxo-3-phenylbutanedioate
CID 51381093

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3-dimethyl-2-phenylbutanoate?
The IUPAC name of ethyl (2S)-3,3-dimethyl-2-phenylbutanoate (CID 66805498) is ethyl (2S)-3,3-dimethyl-2-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-3,3-dimethyl-2-phenylbutanoate?
The canonical SMILES for ethyl (2S)-3,3-dimethyl-2-phenylbutanoate is CCOC(=O)[C@H](c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl (2S)-3,3-dimethyl-2-phenylbutanoate?
The InChIKey is IKVNZMMEYTVOOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-16-13(15)12(14(2,3)4)11-9-7-6-8-10-11/h6-10,12H,5H2,1-4H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-3,3-dimethyl-2-phenylbutanoate?
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate has a molecular weight of 220.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3-dimethyl-2-phenylbutanoate is sourced from PubChem (CID 66805498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).