butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C10H16F3NO4 — CID 90470444

IUPACbutyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O
InChIInChI=1S/C10H16F3NO4/c1-3-4-5-18-8(16)7(6(2)15)14-9(17)10(11,12)13/h6-7,15H,3-5H2,1-2H3,(H,14,17)/t6-,7+/m1/s1
InChIKeyFKTFFGPAZUBWBK-RQJHMYQMSA-N
MW271.23 g/mol
LogP0.76
Rot. Bonds6

About butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate

butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 90470444) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID90470444
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Namebutyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O
InChIInChI=1S/C10H16F3NO4/c1-3-4-5-18-8(16)7(6(2)15)14-9(17)10(11,12)13/h6-7,15H,3-5H2,1-2H3,(H,14,17)/t6-,7+/m1/s1
InChIKeyFKTFFGPAZUBWBK-RQJHMYQMSA-N
XLogP0.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 90470444) is butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCOC(=O)[C@@H](NC(=O)C(F)(F)F)[C@@H](C)O.
What is the InChIKey of butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is FKTFFGPAZUBWBK-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-3-4-5-18-8(16)7(6(2)15)14-9(17)10(11,12)13/h6-7,15H,3-5H2,1-2H3,(H,14,17)/t6-,7+/m1/s1.
What are the key properties of butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 271.23 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,3R)-3-hydroxy-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 90470444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).