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

C14H15ClFNO3S — CID 119258110

IUPAC1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H15ClFNO3S/c1-9(21-11-5-3-2-4-10(11)15)12(18)17-7-6-14(16,8-17)13(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)
InChIKeyJDBDZIVQDYMDNC-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.85
Rot. Bonds4

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

1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258110) has the molecular formula C14H15ClFNO3S and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258110
Molecular FormulaC14H15ClFNO3S
Molecular Weight331.80 g/mol
Exact Mass331.04
IUPAC Name1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(Sc1ccccc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H15ClFNO3S/c1-9(21-11-5-3-2-4-10(11)15)12(18)17-7-6-14(16,8-17)13(19)20/h2-5,9H,6-8H2,1H3,(H,19,20)
InChIKeyJDBDZIVQDYMDNC-UHFFFAOYSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

(2S)-1-(6-azaspiro[3.4]octan-6-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
CID 99707450
1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258201
1-[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259088
3-fluoro-1-(2-phenyl-2-phenylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 119258661
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylpropan-1-one
CID 119376277
2-(2-chlorophenyl)sulfanyl-1-(1,4-diazepan-1-yl)propan-1-one
CID 119417993
2-(2-chlorophenyl)sulfanyl-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
CID 55832752
1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258259
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259294
1-[2-(4-bromophenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529678
3-fluoro-1-[2-(3-fluorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119259491
ethyl 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-4-(methoxymethyl)piperidine-4-carboxylate
CID 119050660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258110) is 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(Sc1ccccc1Cl)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is JDBDZIVQDYMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3S/c1-9(21-11-5-3-2-4-10(11)15)12(18)17-7-6-14(16,8-17)13(19)20/h2-5,9H,6-8H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 331.80 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).