2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid

C9H13F2NO3 — CID 119358265

IUPAC2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO3/c1-5(8(14)15)12(2)7(13)6-3-9(10,11)4-6/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyDZHNNBIYHZQHDY-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.96
Rot. Bonds3

About 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid

2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid (PubChem CID 119358265) has the molecular formula C9H13F2NO3 and a molecular weight of 221.20 g/mol. Its IUPAC name is 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid
PubChem CID119358265
Molecular FormulaC9H13F2NO3
Molecular Weight221.20 g/mol
Exact Mass221.09
IUPAC Name2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)C1CC(F)(F)C1
InChIInChI=1S/C9H13F2NO3/c1-5(8(14)15)12(2)7(13)6-3-9(10,11)4-6/h5-6H,3-4H2,1-2H3,(H,14,15)
InChIKeyDZHNNBIYHZQHDY-UHFFFAOYSA-N
XLogP0.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid (CID 119358265) is 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)C1CC(F)(F)C1.
What is the InChIKey of 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid?
The InChIKey is DZHNNBIYHZQHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO3/c1-5(8(14)15)12(2)7(13)6-3-9(10,11)4-6/h5-6H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid?
2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid has a molecular weight of 221.20 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluorocyclobutanecarbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119358265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).