methyl (3S)-3-hydroxy-3-phenylpropanoate

C10H12O3 — CID 6993014

IUPACmethyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
InChIKeyVZHHCQFCDCJKIX-VIFPVBQESA-N
MW180.20 g/mol
LogP1.28
Rot. Bonds3

About methyl (3S)-3-hydroxy-3-phenylpropanoate

methyl (3S)-3-hydroxy-3-phenylpropanoate (PubChem CID 6993014) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-3-phenylpropanoate
PubChem CID6993014
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Namemethyl (3S)-3-hydroxy-3-phenylpropanoate
SMILESCOC(=O)C[C@H](O)c1ccccc1
InChIInChI=1S/C10H12O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
InChIKeyVZHHCQFCDCJKIX-VIFPVBQESA-N
XLogP1.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-hydroxy-3-phenylpropanoate (CID 6993014) is methyl (3S)-3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-3-phenylpropanoate is COC(=O)C[C@H](O)c1ccccc1.
What is the InChIKey of methyl (3S)-3-hydroxy-3-phenylpropanoate?
The InChIKey is VZHHCQFCDCJKIX-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12O3/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-3-phenylpropanoate?
methyl (3S)-3-hydroxy-3-phenylpropanoate has a molecular weight of 180.20 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 6993014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).