methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate

C11H13FO2 — CID 23234221

IUPACmethyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](F)c1ccccc1
InChIInChI=1S/C11H13FO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m1/s1
InChIKeyRLHSPHFJZKYVMO-SCZZXKLOSA-N
MW196.22 g/mol
LogP2.51
Rot. Bonds3

About methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate

methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate (PubChem CID 23234221) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
PubChem CID23234221
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Namemethyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
SMILESCOC(=O)[C@H](C)[C@H](F)c1ccccc1
InChIInChI=1S/C11H13FO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m1/s1
InChIKeyRLHSPHFJZKYVMO-SCZZXKLOSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
methyl 2-deuterio-2-phenylpropanoate
CID 11984149
methyl 3-methyl-4-oxo-2-phenylpentanoate
CID 101419627
methyl 3-hydroxy-2-methyl-5-phenylhexanoate
CID 62394189
methyl 3-[3-(difluoromethyl)phenyl]-3-hydroxy-2-methylpropanoate
CID 115528620

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate?
The IUPAC name of methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate (CID 23234221) is methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate is COC(=O)[C@H](C)[C@H](F)c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate?
The InChIKey is RLHSPHFJZKYVMO-SCZZXKLOSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9/h3-8,10H,1-2H3/t8-,10+/m1/s1.
What are the key properties of methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate?
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate has a molecular weight of 196.22 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate is sourced from PubChem (CID 23234221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).