(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid

C11H12F2O4 — CID 94426491

IUPAC(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H12F2O4/c1-6(10(15)16)9(14)7-2-4-8(5-3-7)17-11(12)13/h2-6,9,11,14H,1H3,(H,15,16)/t6-,9+/m0/s1
InChIKeyXYSHVMJDFZAJEL-IMTBSYHQSA-N
MW246.21 g/mol
LogP2.04
Rot. Bonds5

About (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid

(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid (PubChem CID 94426491) has the molecular formula C11H12F2O4 and a molecular weight of 246.21 g/mol. Its IUPAC name is (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
PubChem CID94426491
Molecular FormulaC11H12F2O4
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@@H](O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C11H12F2O4/c1-6(10(15)16)9(14)7-2-4-8(5-3-7)17-11(12)13/h2-6,9,11,14H,1H3,(H,15,16)/t6-,9+/m0/s1
InChIKeyXYSHVMJDFZAJEL-IMTBSYHQSA-N
XLogP2.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
(2S)-2-[4-(difluoromethoxy)phenyl]-3-methylbutanoic acid
CID 13118566
(1S,2R)-2-amino-1-[4-(difluoromethoxy)phenyl]propan-1-ol
CID 28743825
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
3-hydroxy-3-(4-methoxycarbonylphenyl)-2-methylpropanoic acid
CID 70160965
S-[3-[4-(difluoromethoxy)phenyl]-2,3-dihydroxypropyl] ethanethioate
CID 170822292
3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanoic acid
CID 176955943
3-[1-[4-(difluoromethoxy)phenyl]ethyl-methylamino]-2-methylpropanoic acid
CID 65066943
(R)-amino-[4-(difluoromethoxy)phenyl]methanol
CID 131969253
2-[1-[4-(difluoromethoxy)phenyl]ethyl-propan-2-ylamino]acetic acid
CID 65056837
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-2-methylpropanamide
CID 111424743
4-chloro-1-[4-(difluoromethoxy)phenyl]butane-1,2-diol
CID 171894158

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid (CID 94426491) is (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid is C[C@H](C(=O)O)[C@@H](O)c1ccc(OC(F)F)cc1.
What is the InChIKey of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is XYSHVMJDFZAJEL-IMTBSYHQSA-N. The full InChI is InChI=1S/C11H12F2O4/c1-6(10(15)16)9(14)7-2-4-8(5-3-7)17-11(12)13/h2-6,9,11,14H,1H3,(H,15,16)/t6-,9+/m0/s1.
What are the key properties of (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid?
(2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 246.21 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-(difluoromethoxy)phenyl]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 94426491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).