2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid

C8H13F2NO4 — CID 167170263

IUPAC2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)C(C)(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO4/c1-7(4-15-3,6(13)14)11-5(12)8(2,9)10/h4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyCIFROOKFAHDNQS-UHFFFAOYSA-N
MW225.19 g/mol
LogP0.25
Rot. Bonds5

About 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid

2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid (PubChem CID 167170263) has the molecular formula C8H13F2NO4 and a molecular weight of 225.19 g/mol. Its IUPAC name is 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid
PubChem CID167170263
Molecular FormulaC8H13F2NO4
Molecular Weight225.19 g/mol
Exact Mass225.08
IUPAC Name2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(NC(=O)C(C)(F)F)C(=O)O
InChIInChI=1S/C8H13F2NO4/c1-7(4-15-3,6(13)14)11-5(12)8(2,9)10/h4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyCIFROOKFAHDNQS-UHFFFAOYSA-N
XLogP0.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid (CID 167170263) is 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid is COCC(C)(NC(=O)C(C)(F)F)C(=O)O.
What is the InChIKey of 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid?
The InChIKey is CIFROOKFAHDNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO4/c1-7(4-15-3,6(13)14)11-5(12)8(2,9)10/h4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid?
2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid has a molecular weight of 225.19 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropanoylamino)-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 167170263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).