2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid

C9H14F3NO4 — CID 140841561

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(F)(F)CF
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13(4-6(14)15)9(11,12)5-10/h4-5H2,1-3H3,(H,14,15)
InChIKeyCANOSLDKNUIFCI-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.87
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid (PubChem CID 140841561) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid
PubChem CID140841561
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)C(F)(F)CF
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13(4-6(14)15)9(11,12)5-10/h4-5H2,1-3H3,(H,14,15)
InChIKeyCANOSLDKNUIFCI-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid (CID 140841561) is 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)C(F)(F)CF.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CANOSLDKNUIFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13(4-6(14)15)9(11,12)5-10/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid has a molecular weight of 257.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-(1,1,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 140841561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).