1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

C17H21FN2O3S — CID 134373720

IUPAC1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O3S/c18-13-1-3-14(4-2-13)24-15-7-10-20(11-15)17(23)19-8-5-12(6-9-19)16(21)22/h1-4,12,15H,5-11H2,(H,21,22)
InChIKeyVJPDWJMACIGYNS-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.91
Rot. Bonds3

About 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 134373720) has the molecular formula C17H21FN2O3S and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID134373720
Molecular FormulaC17H21FN2O3S
Molecular Weight352.43 g/mol
Exact Mass352.13
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O3S/c18-13-1-3-14(4-2-13)24-15-7-10-20(11-15)17(23)19-8-5-12(6-9-19)16(21)22/h1-4,12,15H,5-11H2,(H,21,22)
InChIKeyVJPDWJMACIGYNS-UHFFFAOYSA-N
XLogP2.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (CID 134373720) is 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2CCC(Sc3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is VJPDWJMACIGYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O3S/c18-13-1-3-14(4-2-13)24-15-7-10-20(11-15)17(23)19-8-5-12(6-9-19)16(21)22/h1-4,12,15H,5-11H2,(H,21,22).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134373720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).