2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid

C18H23FN2O5S — CID 134374335

IUPAC2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN2O5S/c19-14-1-3-15(4-2-14)27(25,26)16-7-10-21(12-16)18(24)20-8-5-13(6-9-20)11-17(22)23/h1-4,13,16H,5-12H2,(H,22,23)
InChIKeyLCQRAVJVJWDGRC-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.98
Rot. Bonds4

About 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid

2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid (PubChem CID 134374335) has the molecular formula C18H23FN2O5S and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid
PubChem CID134374335
Molecular FormulaC18H23FN2O5S
Molecular Weight398.46 g/mol
Exact Mass398.13
IUPAC Name2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN2O5S/c19-14-1-3-15(4-2-14)27(25,26)16-7-10-21(12-16)18(24)20-8-5-13(6-9-20)11-17(22)23/h1-4,13,16H,5-12H2,(H,22,23)
InChIKeyLCQRAVJVJWDGRC-UHFFFAOYSA-N
XLogP1.98
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid (CID 134374335) is 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid?
The InChIKey is LCQRAVJVJWDGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O5S/c19-14-1-3-15(4-2-14)27(25,26)16-7-10-21(12-16)18(24)20-8-5-13(6-9-20)11-17(22)23/h1-4,13,16H,5-12H2,(H,22,23).
What are the key properties of 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid?
2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid has a molecular weight of 398.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 134374335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).