methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate

C13H14F3NO4 — CID 3000098

IUPACmethyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate
SMILESCOC(=O)C(NC=O)C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-21-11(19)10(17-8-18)12(20,13(14,15)16)7-9-5-3-2-4-6-9/h2-6,8,10,20H,7H2,1H3,(H,17,18)
InChIKeyABMFGIMJEWDYRN-UHFFFAOYSA-N
MW305.25 g/mol
LogP0.81
Rot. Bonds6

About methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate

methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate (PubChem CID 3000098) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate
PubChem CID3000098
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Namemethyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate
SMILESCOC(=O)C(NC=O)C(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO4/c1-21-11(19)10(17-8-18)12(20,13(14,15)16)7-9-5-3-2-4-6-9/h2-6,8,10,20H,7H2,1H3,(H,17,18)
InChIKeyABMFGIMJEWDYRN-UHFFFAOYSA-N
XLogP0.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate?
The IUPAC name of methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate (CID 3000098) is methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate?
The canonical SMILES for methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate is COC(=O)C(NC=O)C(O)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate?
The InChIKey is ABMFGIMJEWDYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-21-11(19)10(17-8-18)12(20,13(14,15)16)7-9-5-3-2-4-6-9/h2-6,8,10,20H,7H2,1H3,(H,17,18).
What are the key properties of methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate?
methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate has a molecular weight of 305.25 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-4,4,4-trifluoro-2-formamido-3-hydroxybutanoate is sourced from PubChem (CID 3000098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).