methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate

C20H22F3NO3 — CID 10523878

IUPACmethyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@H](N[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-14(16-11-7-4-8-12-16)24-18(20(21,22)23)17(19(25)26-2)27-13-15-9-5-3-6-10-15/h3-12,14,17-18,24H,13H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyRKUCRFKPMSGVEF-WBAXXEDZSA-N
MW381.39 g/mol
LogP4.03
Rot. Bonds8

About methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate

methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate (PubChem CID 10523878) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
PubChem CID10523878
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Namemethyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](OCc1ccccc1)[C@H](N[C@@H](C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H22F3NO3/c1-14(16-11-7-4-8-12-16)24-18(20(21,22)23)17(19(25)26-2)27-13-15-9-5-3-6-10-15/h3-12,14,17-18,24H,13H2,1-2H3/t14-,17-,18-/m0/s1
InChIKeyRKUCRFKPMSGVEF-WBAXXEDZSA-N
XLogP4.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate with MolForge

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Related Compounds

[2-(Cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl] acetate
CID 3230480
[2-(Cyclohexylamino)-1-(3-fluorophenyl)-2-oxoethyl] acetate
CID 3230481
alpha-(Acetyloxy)-N-(phenylmethyl)benzeneacetamide
CID 5158023
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
Methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate
CID 22915655
benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride
CID 87593028
(3R,4R)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10521752
(3S,4S)-1-[(1S)-1-phenylethyl]-3-phenylmethoxy-4-(trifluoromethyl)azetidin-2-one
CID 10617763
ethyl (2R,3S)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 12174481
ethyl (3R)-4,4,4-trifluoro-3-[[(1R)-2-methoxy-1-phenylethyl]amino]butanoate
CID 24813514
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 101428408
(2S,3R)-N-benzyl-6,6,6-trifluoro-2-phenylmethoxyhex-4-yn-3-amine
CID 102287817

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate?
The IUPAC name of methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate (CID 10523878) is methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate?
The canonical SMILES for methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate is COC(=O)[C@@H](OCc1ccccc1)[C@H](N[C@@H](C)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate?
The InChIKey is RKUCRFKPMSGVEF-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-14(16-11-7-4-8-12-16)24-18(20(21,22)23)17(19(25)26-2)27-13-15-9-5-3-6-10-15/h3-12,14,17-18,24H,13H2,1-2H3/t14-,17-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate?
methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate has a molecular weight of 381.39 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate is sourced from PubChem (CID 10523878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).