methyl (2S)-2-hydroxy-3,3-dimethylbutanoate

C7H14O3 — CID 10953657

IUPACmethyl (2S)-2-hydroxy-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C7H14O3/c1-7(2,3)5(8)6(9)10-4/h5,8H,1-4H3/t5-/m1/s1
InChIKeyYYAKMBGOMGURAY-RXMQYKEDSA-N
MW146.19 g/mol
LogP0.57
Rot. Bonds1

About methyl (2S)-2-hydroxy-3,3-dimethylbutanoate

methyl (2S)-2-hydroxy-3,3-dimethylbutanoate (PubChem CID 10953657) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is methyl (2S)-2-hydroxy-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-hydroxy-3,3-dimethylbutanoate
PubChem CID10953657
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Namemethyl (2S)-2-hydroxy-3,3-dimethylbutanoate
SMILESCOC(=O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C7H14O3/c1-7(2,3)5(8)6(9)10-4/h5,8H,1-4H3/t5-/m1/s1
InChIKeyYYAKMBGOMGURAY-RXMQYKEDSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-fluoro-2-hydroxy-3-methylbutanoate
CID 15136874
dimethyl (2S,3S)-2,3-dihydroxy-2-methylbutanedioate
CID 59873550
dimethyl 2,3-dihydroxy-2-methylbutanedioate
CID 22946220
methyl (2R)-3-acetamido-2-hydroxy-3-methylbutanoate
CID 102460935
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
ditert-butyl methyl methanetricarboxylate
CID 45278404
methyl (2R)-2-hydroxypropanoate;methyl (2S)-2-hydroxypropanoate
CID 76960533
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
ethane;methyl 3,3-dimethyl-2-(methylamino)butanoate
CID 144704332
methyl (2R)-2-hydroxy-4,4-dimethylpentanoate
CID 59424547
(2S)-2-methoxycarbonyl-3,3-dimethylbutanoate
CID 71347352
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-hydroxy-3,3-dimethylbutanoate?
The IUPAC name of methyl (2S)-2-hydroxy-3,3-dimethylbutanoate (CID 10953657) is methyl (2S)-2-hydroxy-3,3-dimethylbutanoate.
What is the SMILES notation for methyl (2S)-2-hydroxy-3,3-dimethylbutanoate?
The canonical SMILES for methyl (2S)-2-hydroxy-3,3-dimethylbutanoate is COC(=O)[C@@H](O)C(C)(C)C.
What is the InChIKey of methyl (2S)-2-hydroxy-3,3-dimethylbutanoate?
The InChIKey is YYAKMBGOMGURAY-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H14O3/c1-7(2,3)5(8)6(9)10-4/h5,8H,1-4H3/t5-/m1/s1.
What are the key properties of methyl (2S)-2-hydroxy-3,3-dimethylbutanoate?
methyl (2S)-2-hydroxy-3,3-dimethylbutanoate has a molecular weight of 146.19 g/mol, XLogP of 0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-hydroxy-3,3-dimethylbutanoate is sourced from PubChem (CID 10953657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).