butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C9H14F3NO4 — CID 520052

IUPACbutyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(CO)NC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-2-3-4-17-7(15)6(5-14)13-8(16)9(10,11)12/h6,14H,2-5H2,1H3,(H,13,16)
InChIKeyYRBVCQWRGDWXAR-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.37
Rot. Bonds6

About butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate

butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 520052) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID520052
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Namebutyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(CO)NC(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-2-3-4-17-7(15)6(5-14)13-8(16)9(10,11)12/h6,14H,2-5H2,1H3,(H,13,16)
InChIKeyYRBVCQWRGDWXAR-UHFFFAOYSA-N
XLogP0.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetylserine
CID 65249
N-Acetyl-DL-serine
CID 352294
2-Acetamido-3-ethoxy-3-oxopropanoic acid
CID 3276255
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
2-(((Tert-butoxy)carbonyl)amino)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705012
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
3-Butoxy-2-acetylaminopropionic acid
CID 125967
methyl N-trifluoroacetylserinate
CID 14390005
N-(2,2,2-Trifluoroacetyl)-L-threonine
CID 93306129
dl-Serine, N-acetyl-, methyl ester
CID 548204
N-Acetyl-d-serine
CID 10844522
Serine, trifluoroacetyl-isopropyl ester
CID 6430298

Frequently Asked Questions

What is the IUPAC name of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 520052) is butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)C(CO)NC(=O)C(F)(F)F.
What is the InChIKey of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is YRBVCQWRGDWXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-2-3-4-17-7(15)6(5-14)13-8(16)9(10,11)12/h6,14H,2-5H2,1H3,(H,13,16).
What are the key properties of butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 257.21 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 520052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).