4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid

C8H11F2NO3 — CID 116991710

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO3/c9-8(10)3-4-11(5-8)6(12)1-2-7(13)14/h1-5H2,(H,13,14)
InChIKeyCGXHGQGLWALWNQ-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.72
Rot. Bonds3

About 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid

4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid (PubChem CID 116991710) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
PubChem CID116991710
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(F)(F)C1
InChIInChI=1S/C8H11F2NO3/c9-8(10)3-4-11(5-8)6(12)1-2-7(13)14/h1-5H2,(H,13,14)
InChIKeyCGXHGQGLWALWNQ-UHFFFAOYSA-N
XLogP0.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid (CID 116991710) is 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC(F)(F)C1.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
The InChIKey is CGXHGQGLWALWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO3/c9-8(10)3-4-11(5-8)6(12)1-2-7(13)14/h1-5H2,(H,13,14).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid?
4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid has a molecular weight of 207.18 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 116991710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).