tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate

C15H22O4 — CID 125467754

IUPACtert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
SMILESCOc1ccccc1[C@@](C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O4/c1-14(2,3)19-13(16)10-15(4,17)11-8-6-7-9-12(11)18-5/h6-9,17H,10H2,1-5H3/t15-/m0/s1
InChIKeyBCQIWHQBKSKLPN-HNNXBMFYSA-N
MW266.34 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate

tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate (PubChem CID 125467754) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
PubChem CID125467754
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Nametert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate
SMILESCOc1ccccc1[C@@](C)(O)CC(=O)OC(C)(C)C
InChIInChI=1S/C15H22O4/c1-14(2,3)19-13(16)10-15(4,17)11-8-6-7-9-12(11)18-5/h6-9,17H,10H2,1-5H3/t15-/m0/s1
InChIKeyBCQIWHQBKSKLPN-HNNXBMFYSA-N
XLogP2.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)-4-methylpent-4-en-2-ol
CID 71722424
(2S)-2-(2-methoxyphenyl)butan-2-ol
CID 93303591
3-hydroxy-3-(2-methoxyphenyl)butanenitrile
CID 79117864
ethyl 2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 62214840
ethyl (2R)-2-hydroxy-2-(2-methoxyphenyl)propanoate
CID 121014752
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
(3R)-3-hydroxy-3-(2-methoxyphenyl)butan-2-one
CID 102236965
2-(2-methoxyphenyl)-4-methylsulfonylbutan-2-ol
CID 65145061
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
2-(2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 591994
methyl 3-(2-bromophenyl)-3-hydroxybutanoate
CID 171366058
tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
CID 138538379

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate (CID 125467754) is tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate is COc1ccccc1[C@@](C)(O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate?
The InChIKey is BCQIWHQBKSKLPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2,3)19-13(16)10-15(4,17)11-8-6-7-9-12(11)18-5/h6-9,17H,10H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate?
tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate has a molecular weight of 266.34 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-3-(2-methoxyphenyl)butanoate is sourced from PubChem (CID 125467754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).