3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid

C8H13F2NO2 — CID 105446744

IUPAC3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CC(F)(F)CN1CCCC1
InChIInChI=1S/C8H13F2NO2/c9-8(10,5-7(12)13)6-11-3-1-2-4-11/h1-6H2,(H,12,13)
InChIKeyMLZQCJQWFAOXJE-UHFFFAOYSA-N
MW193.19 g/mol
LogP1.19
Rot. Bonds4

About 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid

3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid (PubChem CID 105446744) has the molecular formula C8H13F2NO2 and a molecular weight of 193.19 g/mol. Its IUPAC name is 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid.

Molecular Properties

Compound Name3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid
PubChem CID105446744
Molecular FormulaC8H13F2NO2
Molecular Weight193.19 g/mol
Exact Mass193.09
IUPAC Name3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid
SMILESO=C(O)CC(F)(F)CN1CCCC1
InChIInChI=1S/C8H13F2NO2/c9-8(10,5-7(12)13)6-11-3-1-2-4-11/h1-6H2,(H,12,13)
InChIKeyMLZQCJQWFAOXJE-UHFFFAOYSA-N
XLogP1.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.19
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid?
The IUPAC name of 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid (CID 105446744) is 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid.
What is the SMILES notation for 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid?
The canonical SMILES for 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid is O=C(O)CC(F)(F)CN1CCCC1.
What is the InChIKey of 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid?
The InChIKey is MLZQCJQWFAOXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO2/c9-8(10,5-7(12)13)6-11-3-1-2-4-11/h1-6H2,(H,12,13).
What are the key properties of 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid?
3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid has a molecular weight of 193.19 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-pyrrolidin-1-ylbutanoic acid is sourced from PubChem (CID 105446744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).