methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate

C14H20O3 — CID 10585902

IUPACmethyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)[C@H](C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-10(11-8-6-5-7-9-11)12(15)14(2,3)13(16)17-4/h5-10,12,15H,1-4H3/t10-,12+/m1/s1
InChIKeyZVWCOPGKTVWRMZ-PWSUYJOCSA-N
MW236.31 g/mol
LogP2.35
Rot. Bonds4

About methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate

methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate (PubChem CID 10585902) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
PubChem CID10585902
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namemethyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate
SMILESCOC(=O)C(C)(C)[C@@H](O)[C@H](C)c1ccccc1
InChIInChI=1S/C14H20O3/c1-10(11-8-6-5-7-9-11)12(15)14(2,3)13(16)17-4/h5-10,12,15H,1-4H3/t10-,12+/m1/s1
InChIKeyZVWCOPGKTVWRMZ-PWSUYJOCSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10296
2-Phenylbutyric Acid
CID 7012
Benzeneacetic acid, 4-(1,1-dimethylethyl)-
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Phenylmalonic acid
CID 75791
Tropic acid
CID 10726
3-(4-tert-Butylphenyl)-2-methylpropanoic acid
CID 106694
Diethyl 2-phenylcyclopropane-1,1-dicarboxylate
CID 258820
alpha-Butylbenzeneacetic acid
CID 32601
2-(4'-(1-Hydroxy-2-methylpropyl)phenyl)propionic acid
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1-Hydroxy-alpha-phenylcyclopentylacetic acid
CID 91332
Diethyl phenylmalonate
CID 66514
Ethyl 3-phenylhydracrylate, (+-)-
CID 99818

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
The IUPAC name of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate (CID 10585902) is methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate.
What is the SMILES notation for methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
The canonical SMILES for methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate is COC(=O)C(C)(C)[C@@H](O)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
The InChIKey is ZVWCOPGKTVWRMZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(11-8-6-5-7-9-11)12(15)14(2,3)13(16)17-4/h5-10,12,15H,1-4H3/t10-,12+/m1/s1.
What are the key properties of methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate?
methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate has a molecular weight of 236.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-hydroxy-2,2-dimethyl-4-phenylpentanoate is sourced from PubChem (CID 10585902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).