1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C16H16F3NO3 — CID 122108064

IUPAC1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(C(=O)C2(c3c(F)cccc3F)CCC2)C1
InChIInChI=1S/C16H16F3NO3/c17-10-3-1-4-11(18)12(10)15(5-2-6-15)13(21)20-8-7-16(19,9-20)14(22)23/h1,3-4H,2,5-9H2,(H,22,23)
InChIKeyDBHGGZHKPIRTQE-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.41
Rot. Bonds3

About 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 122108064) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID122108064
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(F)CCN(C(=O)C2(c3c(F)cccc3F)CCC2)C1
InChIInChI=1S/C16H16F3NO3/c17-10-3-1-4-11(18)12(10)15(5-2-6-15)13(21)20-8-7-16(19,9-20)14(22)23/h1,3-4H,2,5-9H2,(H,22,23)
InChIKeyDBHGGZHKPIRTQE-UHFFFAOYSA-N
XLogP2.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-1-[1-(3-fluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119259632
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122109236
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 122109200
1-[1-(4-bromophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258301
(3S,4S)-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122109083
(3R,4R)-4-cyclopropyl-1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]pyrrolidine-3-carboxylic acid
CID 122108764
1-(3-bromo-2-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 167793126
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 122109348
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
3-fluoro-1-[2-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119259491
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 122108064) is 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(O)C1(F)CCN(C(=O)C2(c3c(F)cccc3F)CCC2)C1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is DBHGGZHKPIRTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-10-3-1-4-11(18)12(10)15(5-2-6-15)13(21)20-8-7-16(19,9-20)14(22)23/h1,3-4H,2,5-9H2,(H,22,23).
What are the key properties of 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)cyclobutanecarbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122108064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).