(2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid

C18H21FO2Si — CID 11255556

IUPAC(2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](c1ccc(F)cc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C18H21FO2Si/c1-13(18(20)21)17(14-9-11-15(19)12-10-14)22(2,3)16-7-5-4-6-8-16/h4-13,17H,1-3H3,(H,20,21)/t13-,17+/m1/s1
InChIKeyCOEFKYHYMKUEEJ-DYVFJYSZSA-N
MW316.45 g/mol
LogP3.78
Rot. Bonds5

About (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid

(2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 11255556) has the molecular formula C18H21FO2Si and a molecular weight of 316.45 g/mol. Its IUPAC name is (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID11255556
Molecular FormulaC18H21FO2Si
Molecular Weight316.45 g/mol
Exact Mass316.13
IUPAC Name(2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](c1ccc(F)cc1)[Si](C)(C)c1ccccc1
InChIInChI=1S/C18H21FO2Si/c1-13(18(20)21)17(14-9-11-15(19)12-10-14)22(2,3)16-7-5-4-6-8-16/h4-13,17H,1-3H3,(H,20,21)/t13-,17+/m1/s1
InChIKeyCOEFKYHYMKUEEJ-DYVFJYSZSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11414229
4-(4-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 79414690
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
N'-[(1R)-1-(4-fluorophenyl)ethyl]-N-[(1R)-1-phenylethyl]oxamide
CID 30405081
2-(4-fluorophenyl)-2-phenylacetic acid
CID 3687814
methyl (2S,3S)-3-[dimethyl(phenyl)silyl]-2-[(S)-[dimethyl(phenyl)silyl]-phenylmethyl]butanoate
CID 101269072
(2R)-2-(4-fluorophenyl)-3-methylbutanoic acid
CID 10888841
1-(4-fluorophenyl)-3-methyl-1-phenylbutan-2-one
CID 79298499
[(1R,2S)-2-[dimethyl(phenyl)silyl]-1,2-diphenylethyl] benzoate
CID 154721488
3-(4-fluorophenyl)-2-hydroxybutanoic acid
CID 66287776
1-(4-fluorophenyl)ethyl-trimethylsilane
CID 175460214
1-[dimethyl(phenyl)silyl]-1-phenylpropan-2-one
CID 146161942

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid (CID 11255556) is (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid is C[C@@H](C(=O)O)[C@@H](c1ccc(F)cc1)[Si](C)(C)c1ccccc1.
What is the InChIKey of (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is COEFKYHYMKUEEJ-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H21FO2Si/c1-13(18(20)21)17(14-9-11-15(19)12-10-14)22(2,3)16-7-5-4-6-8-16/h4-13,17H,1-3H3,(H,20,21)/t13-,17+/m1/s1.
What are the key properties of (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid?
(2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 316.45 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[dimethyl(phenyl)silyl]-3-(4-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 11255556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).