methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate

C12H14F3NO3 — CID 15487678

IUPACmethyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate
SMILESCOC(=O)[C@H](O)[C@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-19-11(18)9(17)10(12(13,14)15)16-7-8-5-3-2-4-6-8/h2-6,9-10,16-17H,7H2,1H3/t9-,10+/m1/s1
InChIKeyQRIRTRGGCKFGAU-ZJUUUORDSA-N
MW277.24 g/mol
LogP1.24
Rot. Bonds5

About methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate

methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate (PubChem CID 15487678) has the molecular formula C12H14F3NO3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate
PubChem CID15487678
Molecular FormulaC12H14F3NO3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate
SMILESCOC(=O)[C@H](O)[C@H](NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3/c1-19-11(18)9(17)10(12(13,14)15)16-7-8-5-3-2-4-6-8/h2-6,9-10,16-17H,7H2,1H3/t9-,10+/m1/s1
InChIKeyQRIRTRGGCKFGAU-ZJUUUORDSA-N
XLogP1.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-benzamido-4,4,4-trifluoro-2-hydroxybutanoic acid
CID 11196666
Ethyl 3-(benzylamino)-4,4,4-trifluorobutanoate
CID 15487674
ethyl (3R)-4,4,4-trifluoro-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]butanoate
CID 11220456
(2R,3R)-3-benzamido-4,4,4-trifluoro-2-hydroxybutanoic acid
CID 11818231
Methyl 3-benzamido-4,4,4-trifluoro-2-hydroxybutanoate
CID 12042653
ethyl (2R,3S)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 12174481
ethyl (3R)-3-(benzylamino)-4,4,4-trifluorobutanoate
CID 44248480
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 101428408
L-Threonine, N-(phenylmethyl)-
CID 12125388
3-(Benzylamino)-4-hydroxybutanoic acid
CID 69228159
Methyl 2-[(2,3-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 121517500
Methyl 2-[(2,4-difluorophenyl)methylamino]-3-hydroxybutanoate
CID 121523886

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate?
The IUPAC name of methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate (CID 15487678) is methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate.
What is the SMILES notation for methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate?
The canonical SMILES for methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate is COC(=O)[C@H](O)[C@H](NCc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate?
The InChIKey is QRIRTRGGCKFGAU-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H14F3NO3/c1-19-11(18)9(17)10(12(13,14)15)16-7-8-5-3-2-4-6-8/h2-6,9-10,16-17H,7H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate?
methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate has a molecular weight of 277.24 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(benzylamino)-4,4,4-trifluoro-2-hydroxybutanoate is sourced from PubChem (CID 15487678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).