2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid

C7H11F2NO2 — CID 121201133

IUPAC2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(F)F)C1
InChIInChI=1S/C7H11F2NO2/c8-7(9)5-1-2-10(3-5)4-6(11)12/h5,7H,1-4H2,(H,11,12)
InChIKeyIWSPLRLTLPXYSL-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.66
Rot. Bonds3

About 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid

2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid (PubChem CID 121201133) has the molecular formula C7H11F2NO2 and a molecular weight of 179.17 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid
PubChem CID121201133
Molecular FormulaC7H11F2NO2
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(C(F)F)C1
InChIInChI=1S/C7H11F2NO2/c8-7(9)5-1-2-10(3-5)4-6(11)12/h5,7H,1-4H2,(H,11,12)
InChIKeyIWSPLRLTLPXYSL-UHFFFAOYSA-N
XLogP0.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid (CID 121201133) is 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid is O=C(O)CN1CCC(C(F)F)C1.
What is the InChIKey of 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is IWSPLRLTLPXYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2/c8-7(9)5-1-2-10(3-5)4-6(11)12/h5,7H,1-4H2,(H,11,12).
What are the key properties of 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid?
2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 179.17 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 121201133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).