methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate

C13H14F3NO5 — CID 736704

IUPACmethyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate
SMILESCOC(=O)[C@H](NC=O)[C@](O)(c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO5/c1-21-9-5-3-8(4-6-9)12(20,13(14,15)16)10(17-7-18)11(19)22-2/h3-7,10,20H,1-2H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyYMSFIWDVMABWCQ-CMPLNLGQSA-N
MW321.25 g/mol
LogP0.73
Rot. Bonds6

About methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate

methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate (PubChem CID 736704) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate
PubChem CID736704
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Namemethyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate
SMILESCOC(=O)[C@H](NC=O)[C@](O)(c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO5/c1-21-9-5-3-8(4-6-9)12(20,13(14,15)16)10(17-7-18)11(19)22-2/h3-7,10,20H,1-2H3,(H,17,18)/t10-,12+/m0/s1
InChIKeyYMSFIWDVMABWCQ-CMPLNLGQSA-N
XLogP0.73
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
CID 4050631
methyl (2S,3S)-4-chloro-4,4-difluoro-2-formamido-3-hydroxy-3-phenylbutanoate
CID 2303356
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-propan-2-ylbutanoate
CID 62395794
1,4-bis[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]benzene
CID 88568102
2,2-difluoro-2-(4-methoxyphenyl)acetamide
CID 115022146
methyl (2S)-2-(4-methoxyphenoxy)but-3-enoate
CID 134863377
3-amino-1,1,1-trifluoro-2-(4-methoxyphenyl)nonan-2-ol
CID 118588929
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
2-(tert-butylamino)-3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one
CID 162535953
(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal
CID 129383802
3-amino-1,1,1-trifluoro-2-(4-methoxyphenyl)propan-2-ol
CID 63083264
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate?
The IUPAC name of methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate (CID 736704) is methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate?
The canonical SMILES for methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate is COC(=O)[C@H](NC=O)[C@](O)(c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate?
The InChIKey is YMSFIWDVMABWCQ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H14F3NO5/c1-21-9-5-3-8(4-6-9)12(20,13(14,15)16)10(17-7-18)11(19)22-2/h3-7,10,20H,1-2H3,(H,17,18)/t10-,12+/m0/s1.
What are the key properties of methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate?
methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate has a molecular weight of 321.25 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-4,4,4-trifluoro-2-formamido-3-hydroxy-3-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 736704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).