2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid

C6H7F2NO3 — CID 116991708

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C6H7F2NO3/c7-6(8)1-2-9(3-6)4(10)5(11)12/h1-3H2,(H,11,12)
InChIKeyMVUDRBLGLYEFGO-UHFFFAOYSA-N
MW179.12 g/mol
LogP-0.06
Rot. Bonds

About 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid

2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid (PubChem CID 116991708) has the molecular formula C6H7F2NO3 and a molecular weight of 179.12 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid
PubChem CID116991708
Molecular FormulaC6H7F2NO3
Molecular Weight179.12 g/mol
Exact Mass179.04
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C6H7F2NO3/c7-6(8)1-2-9(3-6)4(10)5(11)12/h1-3H2,(H,11,12)
InChIKeyMVUDRBLGLYEFGO-UHFFFAOYSA-N
XLogP-0.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid (CID 116991708) is 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid is O=C(O)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid?
The InChIKey is MVUDRBLGLYEFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F2NO3/c7-6(8)1-2-9(3-6)4(10)5(11)12/h1-3H2,(H,11,12).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid?
2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid has a molecular weight of 179.12 g/mol, XLogP of -0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 116991708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).