methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

C8H12F3NO4 — CID 58583629

IUPACmethyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCC[C@@H](O)[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H12F3NO4/c1-3-4(13)5(6(14)16-2)12-7(15)8(9,10)11/h4-5,13H,3H2,1-2H3,(H,12,15)/t4-,5+/m1/s1
InChIKeyOZPBITLTADCLPY-UHNVWZDZSA-N
MW243.18 g/mol
LogP-0.02
Rot. Bonds4

About methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 58583629) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID58583629
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namemethyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCC[C@@H](O)[C@H](NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C8H12F3NO4/c1-3-4(13)5(6(14)16-2)12-7(15)8(9,10)11/h4-5,13H,3H2,1-2H3,(H,12,15)/t4-,5+/m1/s1
InChIKeyOZPBITLTADCLPY-UHNVWZDZSA-N
XLogP-0.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate with MolForge

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Related Compounds

butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794
methyl (2S,3S)-3-hydroxy-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11323754
butan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597709
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
methyl (2R,3S)-3-(3,5-dimethoxyphenyl)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 177484692
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
methyl 2-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 90995953
methyl (3R)-3-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 131853056
butan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 546510
butan-2-yl (2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 90473703
methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
CID 87814494
ethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 14778327

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 58583629) is methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is CC[C@@H](O)[C@H](NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is OZPBITLTADCLPY-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-3-4(13)5(6(14)16-2)12-7(15)8(9,10)11/h4-5,13H,3H2,1-2H3,(H,12,15)/t4-,5+/m1/s1.
What are the key properties of methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 243.18 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 58583629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).