3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C10H16F3NO4 — CID 106523381

IUPAC3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-8(2,3)18-7(17)14(5)9(4,6(15)16)10(11,12)13/h1-5H3,(H,15,16)
InChIKeyJKGKBGPUMHFDBA-UHFFFAOYSA-N
MW271.23 g/mol
LogP2.26
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 106523381) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
PubChem CID106523381
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
SMILESCN(C(=O)OC(C)(C)C)C(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4/c1-8(2,3)18-7(17)14(5)9(4,6(15)16)10(11,12)13/h1-5H3,(H,15,16)
InChIKeyJKGKBGPUMHFDBA-UHFFFAOYSA-N
XLogP2.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 106523381) is 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)C(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
The InChIKey is JKGKBGPUMHFDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4/c1-8(2,3)18-7(17)14(5)9(4,6(15)16)10(11,12)13/h1-5H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 271.23 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 106523381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).