5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid

C17H21F2NO3 — CID 166288514

IUPAC5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid
SMILESCc1ccc(C)c(C2CCCN2C(=O)CC(F)(F)CC(=O)O)c1
InChIInChI=1S/C17H21F2NO3/c1-11-5-6-12(2)13(8-11)14-4-3-7-20(14)15(21)9-17(18,19)10-16(22)23/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,22,23)
InChIKeyJTEJICOAAJACQV-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.47
Rot. Bonds5

About 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid

5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid (PubChem CID 166288514) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid
PubChem CID166288514
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid
SMILESCc1ccc(C)c(C2CCCN2C(=O)CC(F)(F)CC(=O)O)c1
InChIInChI=1S/C17H21F2NO3/c1-11-5-6-12(2)13(8-11)14-4-3-7-20(14)15(21)9-17(18,19)10-16(22)23/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,22,23)
InChIKeyJTEJICOAAJACQV-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid?
The IUPAC name of 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid (CID 166288514) is 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid is Cc1ccc(C)c(C2CCCN2C(=O)CC(F)(F)CC(=O)O)c1.
What is the InChIKey of 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid?
The InChIKey is JTEJICOAAJACQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-11-5-6-12(2)13(8-11)14-4-3-7-20(14)15(21)9-17(18,19)10-16(22)23/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,22,23).
What are the key properties of 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid?
5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-3,3-difluoro-5-oxopentanoic acid is sourced from PubChem (CID 166288514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).