1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C14H15ClFNO3S — CID 119258201

IUPAC1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CCSc1ccccc1Cl)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H15ClFNO3S/c15-10-3-1-2-4-11(10)21-8-5-12(18)17-7-6-14(16,9-17)13(19)20/h1-4H,5-9H2,(H,19,20)
InChIKeyVOQYJEOUMOPDEF-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.85
Rot. Bonds5

About 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258201) has the molecular formula C14H15ClFNO3S and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258201
Molecular FormulaC14H15ClFNO3S
Molecular Weight331.80 g/mol
Exact Mass331.04
IUPAC Name1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CCSc1ccccc1Cl)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H15ClFNO3S/c15-10-3-1-2-4-11(10)21-8-5-12(18)17-7-6-14(16,9-17)13(19)20/h1-4H,5-9H2,(H,19,20)
InChIKeyVOQYJEOUMOPDEF-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
3-(2-chlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103730599
1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258110
3-(2-chlorophenyl)sulfanyl-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 78777482
1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259609
1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259327
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259088
(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 79035190
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-fluorophenyl)sulfanylpropan-1-one
CID 120807569
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529512
3-fluoro-1-(2-phenyl-2-phenylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 119258661

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258201) is 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CCSc1ccccc1Cl)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is VOQYJEOUMOPDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3S/c15-10-3-1-2-4-11(10)21-8-5-12(18)17-7-6-14(16,9-17)13(19)20/h1-4H,5-9H2,(H,19,20).
What are the key properties of 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).