ethyl (3R)-3-hydroxy-3-phenylbutanoate

C12H16O3 — CID 747614

IUPACethyl (3R)-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)C[C@@](C)(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-3-15-11(13)9-12(2,14)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3/t12-/m1/s1
InChIKeyRBHSZNSXPDPHSH-GFCCVEGCSA-N
MW208.26 g/mol
LogP1.85
Rot. Bonds4

About ethyl (3R)-3-hydroxy-3-phenylbutanoate

ethyl (3R)-3-hydroxy-3-phenylbutanoate (PubChem CID 747614) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is ethyl (3R)-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-hydroxy-3-phenylbutanoate
PubChem CID747614
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Nameethyl (3R)-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)C[C@@](C)(O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-3-15-11(13)9-12(2,14)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3/t12-/m1/s1
InChIKeyRBHSZNSXPDPHSH-GFCCVEGCSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-hydroxy-3-phenylbutanoate?
The IUPAC name of ethyl (3R)-3-hydroxy-3-phenylbutanoate (CID 747614) is ethyl (3R)-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for ethyl (3R)-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for ethyl (3R)-3-hydroxy-3-phenylbutanoate is CCOC(=O)C[C@@](C)(O)c1ccccc1.
What is the InChIKey of ethyl (3R)-3-hydroxy-3-phenylbutanoate?
The InChIKey is RBHSZNSXPDPHSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16O3/c1-3-15-11(13)9-12(2,14)10-7-5-4-6-8-10/h4-8,14H,3,9H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-3-hydroxy-3-phenylbutanoate?
ethyl (3R)-3-hydroxy-3-phenylbutanoate has a molecular weight of 208.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 747614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).