4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid

C8H12FNO3 — CID 121200890

IUPAC4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(F)C1
InChIInChI=1S/C8H12FNO3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h6H,1-5H2,(H,12,13)
InChIKeyOZQDJVLPAOSGDJ-UHFFFAOYSA-N
MW189.19 g/mol
LogP0.42
Rot. Bonds3

About 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid

4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 121200890) has the molecular formula C8H12FNO3 and a molecular weight of 189.19 g/mol. Its IUPAC name is 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID121200890
Molecular FormulaC8H12FNO3
Molecular Weight189.19 g/mol
Exact Mass189.08
IUPAC Name4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(F)C1
InChIInChI=1S/C8H12FNO3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h6H,1-5H2,(H,12,13)
InChIKeyOZQDJVLPAOSGDJ-UHFFFAOYSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.19
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid (CID 121200890) is 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC(F)C1.
What is the InChIKey of 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is OZQDJVLPAOSGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3/c9-6-3-4-10(5-6)7(11)1-2-8(12)13/h6H,1-5H2,(H,12,13).
What are the key properties of 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid?
4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid has a molecular weight of 189.19 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 121200890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).