tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate

C20H24O3 — CID 175149415

IUPACtert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(C(O)Cc2ccccc2)c1
InChIInChI=1S/C20H24O3/c1-20(2,3)23-19(22)14-16-10-7-11-17(12-16)18(21)13-15-8-5-4-6-9-15/h4-12,18,21H,13-14H2,1-3H3
InChIKeyULTNYBQRRHZVIH-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate

tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate (PubChem CID 175149415) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate
PubChem CID175149415
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Nametert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1cccc(C(O)Cc2ccccc2)c1
InChIInChI=1S/C20H24O3/c1-20(2,3)23-19(22)14-16-10-7-11-17(12-16)18(21)13-15-8-5-4-6-9-15/h4-12,18,21H,13-14H2,1-3H3
InChIKeyULTNYBQRRHZVIH-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
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CID 71064752
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
2-phenyl-1-(3-propan-2-ylphenyl)ethanol
CID 59798288
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl 3-amino-3-[3-[(2-methylphenyl)methyl]phenyl]propanoate
CID 135367498
tert-butyl (3S)-3-benzyl-4-sulfanylbutanoate
CID 157400335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate (CID 175149415) is tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1cccc(C(O)Cc2ccccc2)c1.
What is the InChIKey of tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate?
The InChIKey is ULTNYBQRRHZVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-20(2,3)23-19(22)14-16-10-7-11-17(12-16)18(21)13-15-8-5-4-6-9-15/h4-12,18,21H,13-14H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate?
tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate has a molecular weight of 312.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate is sourced from PubChem (CID 175149415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).