7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid

C11H17F2NO3 — CID 129208005

IUPAC7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCN1CCC(F)(F)C1=O
InChIInChI=1S/C11H17F2NO3/c12-11(13)6-8-14(10(11)17)7-4-2-1-3-5-9(15)16/h1-8H2,(H,15,16)
InChIKeyCTFFGQFFHPPLKA-UHFFFAOYSA-N
MW249.26 g/mol
LogP1.89
Rot. Bonds7

About 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid

7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid (PubChem CID 129208005) has the molecular formula C11H17F2NO3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid.

Molecular Properties

Compound Name7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid
PubChem CID129208005
Molecular FormulaC11H17F2NO3
Molecular Weight249.26 g/mol
Exact Mass249.12
IUPAC Name7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid
SMILESO=C(O)CCCCCCN1CCC(F)(F)C1=O
InChIInChI=1S/C11H17F2NO3/c12-11(13)6-8-14(10(11)17)7-4-2-1-3-5-9(15)16/h1-8H2,(H,15,16)
InChIKeyCTFFGQFFHPPLKA-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
The IUPAC name of 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid (CID 129208005) is 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid.
What is the SMILES notation for 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
The canonical SMILES for 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid is O=C(O)CCCCCCN1CCC(F)(F)C1=O.
What is the InChIKey of 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
The InChIKey is CTFFGQFFHPPLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO3/c12-11(13)6-8-14(10(11)17)7-4-2-1-3-5-9(15)16/h1-8H2,(H,15,16).
What are the key properties of 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid?
7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid has a molecular weight of 249.26 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-difluoro-2-oxopyrrolidin-1-yl)heptanoic acid is sourced from PubChem (CID 129208005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).