methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate

C12H12ClF2NO4 — CID 2303356

IUPACmethyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
SMILESCOC(=O)[C@@H](NC=O)[C@@](O)(c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C12H12ClF2NO4/c1-20-10(18)9(16-7-17)11(19,12(13,14)15)8-5-3-2-4-6-8/h2-7,9,19H,1H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyCPLBMUNMLZPEHN-KOLCDFICSA-N
MW307.68 g/mol
LogP0.99
Rot. Bonds6

About methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate

methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate (PubChem CID 2303356) has the molecular formula C12H12ClF2NO4 and a molecular weight of 307.68 g/mol. Its IUPAC name is methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
PubChem CID2303356
Molecular FormulaC12H12ClF2NO4
Molecular Weight307.68 g/mol
Exact Mass307.04
IUPAC Namemethyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
SMILESCOC(=O)[C@@H](NC=O)[C@@](O)(c1ccccc1)C(F)(F)Cl
InChIInChI=1S/C12H12ClF2NO4/c1-20-10(18)9(16-7-17)11(19,12(13,14)15)8-5-3-2-4-6-8/h2-7,9,19H,1H3,(H,16,17)/t9-,11+/m1/s1
InChIKeyCPLBMUNMLZPEHN-KOLCDFICSA-N
XLogP0.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.68
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
CID 4050631
methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 736704
(2R,3R)-2-amino-4-chloro-4,4-difluoro-3-hydroxy-3-phenylbutanoic acid
CID 10611751
methyl (2R)-2-(1-hydroxy-1-phenylethyl)but-3-enoate
CID 134993343
methyl (2S)-2-formamido-3,3-dimethylbutanoate
CID 89249938
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
3,3-difluoro-2-methoxy-2-phenylpropanoyl fluoride
CID 142787315
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate?
The IUPAC name of methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate (CID 2303356) is methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate is COC(=O)[C@@H](NC=O)[C@@](O)(c1ccccc1)C(F)(F)Cl.
What is the InChIKey of methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate?
The InChIKey is CPLBMUNMLZPEHN-KOLCDFICSA-N. The full InChI is InChI=1S/C12H12ClF2NO4/c1-20-10(18)9(16-7-17)11(19,12(13,14)15)8-5-3-2-4-6-8/h2-7,9,19H,1H3,(H,16,17)/t9-,11+/m1/s1.
What are the key properties of methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate?
methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate has a molecular weight of 307.68 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 2303356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).