1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid

C13H16FNO2 — CID 117017317

IUPAC1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)CCN1c1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-13(2)11(12(16)17)6-7-15(13)10-5-3-4-9(14)8-10/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)
InChIKeyWPZWUSPNLMYDAJ-UHFFFAOYSA-N
MW237.27 g/mol
LogP2.52
Rot. Bonds2

About 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid

1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 117017317) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid
PubChem CID117017317
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)C(C(=O)O)CCN1c1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-13(2)11(12(16)17)6-7-15(13)10-5-3-4-9(14)8-10/h3-5,8,11H,6-7H2,1-2H3,(H,16,17)
InChIKeyWPZWUSPNLMYDAJ-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(3-methylphenyl)piperidine-3-carboxylic acid
CID 117019440
1-(3-fluorophenyl)-4,4-dimethylpiperidine-3-carboxylic acid
CID 117025508
4-amino-1-(3-fluorophenyl)piperidine-4-carboxylic acid
CID 117011798
1-(3,5-dimethylphenyl)-2,2-dimethylpiperidine-3-carboxylic acid
CID 117019445
2-[1-(3-fluorophenyl)-4,4-dimethylpiperidin-3-yl]acetic acid
CID 117025549
2-(3-fluorophenyl)-2-methyloxolane-3-carboxylic acid
CID 105481638
1-(3-fluorophenyl)piperidine-4-carboxamide
CID 117008345
1-(3-chlorophenyl)-2,2-dimethylpyrrolidin-3-ol
CID 117016836
1-(3-fluorophenyl)-3,3-dimethylpiperidine-4-carbonitrile
CID 117024552
(1R)-2-(3-fluorophenyl)-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 105479070
3-[1-(3-fluorophenyl)pyrrolidin-3-yl]propanoic acid
CID 83981502
1-(3-fluorophenyl)-4-iodopiperidin-4-ol
CID 167250481

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid (CID 117017317) is 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid is CC1(C)C(C(=O)O)CCN1c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is WPZWUSPNLMYDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-13(2)11(12(16)17)6-7-15(13)10-5-3-4-9(14)8-10/h3-5,8,11H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid?
1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 237.27 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117017317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).