methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate

C13H14F3NO3 — CID 102287562

IUPACmethyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/N[C@H](CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-20-12(19)7-11(13(14,15)16)17-10(8-18)9-5-3-2-4-6-9/h2-7,10,17-18H,8H2,1H3/b11-7+/t10-/m1/s1
InChIKeyGZXOOTOPRRTYHK-UEUZTHOGSA-N
MW289.25 g/mol
LogP1.93
Rot. Bonds5

About methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate

methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate (PubChem CID 102287562) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate
PubChem CID102287562
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namemethyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate
SMILESCOC(=O)/C=C(/N[C@H](CO)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-20-12(19)7-11(13(14,15)16)17-10(8-18)9-5-3-2-4-6-9/h2-7,10,17-18H,8H2,1H3/b11-7+/t10-/m1/s1
InChIKeyGZXOOTOPRRTYHK-UEUZTHOGSA-N
XLogP1.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 15653812
2-chloro-2,2-difluoro-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 40562691
N-[(1S)-2-hydroxy-1-phenylethyl]-5-methoxypentanamide
CID 110001835
4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]butanamide
CID 107863809
N-(2-hydroxy-1-phenylethyl)butanamide
CID 63184192
2-amino-N-(2-hydroxy-1-phenylethyl)propanamide
CID 63183565
(E)-4,4,4-trifluoro-N-[(1R)-1-phenylethyl]-3-[[(1R)-1-phenylethyl]amino]but-2-enamide
CID 44889670
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 103945351
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]but-2-enamide
CID 102059297
ethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
CID 7023599
N-(2-hydroxy-1-phenylethyl)-4-(methylamino)butanamide
CID 63183611
methyl 4-[(2-hydroxy-1-phenylethyl)carbamoyl]cubane-1-carboxylate
CID 166595064

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate (CID 102287562) is methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate is COC(=O)/C=C(/N[C@H](CO)c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate?
The InChIKey is GZXOOTOPRRTYHK-UEUZTHOGSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-20-12(19)7-11(13(14,15)16)17-10(8-18)9-5-3-2-4-6-9/h2-7,10,17-18H,8H2,1H3/b11-7+/t10-/m1/s1.
What are the key properties of methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate?
methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate has a molecular weight of 289.25 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate is sourced from PubChem (CID 102287562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).