1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

C15H20FNO2S — CID 122046198

IUPAC1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C15H20FNO2S/c1-10(11-4-5-13(20-3)12(16)8-11)17-7-6-15(2,9-17)14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyIFRDNSSQKPETGH-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.41
Rot. Bonds4

About 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122046198) has the molecular formula C15H20FNO2S and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122046198
Molecular FormulaC15H20FNO2S
Molecular Weight297.40 g/mol
Exact Mass297.12
IUPAC Name1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCSc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1F
InChIInChI=1S/C15H20FNO2S/c1-10(11-4-5-13(20-3)12(16)8-11)17-7-6-15(2,9-17)14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyIFRDNSSQKPETGH-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-chloro-4-fluorophenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064171
3-methyl-1-[1-(4-methylsulfanylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064359
3-methyl-1-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064030
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064604
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65063975
1-[1-(3-bromo-4-fluorophenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064656
1-[1-(4-ethoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064258
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
1-[1-(5-fluoro-2-pyridinyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 83129243
3-methyl-1-[1-[4-(2-methylimidazol-1-yl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 122046195
3-methyl-1-(1-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 65068572
3-methyl-1-[1-(2-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063976

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122046198) is 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is CSc1ccc(C(C)N2CCC(C)(C(=O)O)C2)cc1F.
What is the InChIKey of 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is IFRDNSSQKPETGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2S/c1-10(11-4-5-13(20-3)12(16)8-11)17-7-6-15(2,9-17)14(18)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).