(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C15H20FNO5S — CID 135115337

IUPAC(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(S(=O)(=O)c2cccc(F)c2)CC[C@H]1O
InChIInChI=1S/C15H20FNO5S/c1-2-7-15(14(19)20)10-17(8-6-13(15)18)23(21,22)12-5-3-4-11(16)9-12/h3-5,9,13,18H,2,6-8,10H2,1H3,(H,19,20)/t13-,15+/m1/s1
InChIKeyQFULRQHKWIQEEK-HIFRSBDPSA-N
MW345.39 g/mol
LogP1.45
Rot. Bonds5

About (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 135115337) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID135115337
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CN(S(=O)(=O)c2cccc(F)c2)CC[C@H]1O
InChIInChI=1S/C15H20FNO5S/c1-2-7-15(14(19)20)10-17(8-6-13(15)18)23(21,22)12-5-3-4-11(16)9-12/h3-5,9,13,18H,2,6-8,10H2,1H3,(H,19,20)/t13-,15+/m1/s1
InChIKeyQFULRQHKWIQEEK-HIFRSBDPSA-N
XLogP1.45
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 135115337) is (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@]1(C(=O)O)CN(S(=O)(=O)c2cccc(F)c2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is QFULRQHKWIQEEK-HIFRSBDPSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-2-7-15(14(19)20)10-17(8-6-13(15)18)23(21,22)12-5-3-4-11(16)9-12/h3-5,9,13,18H,2,6-8,10H2,1H3,(H,19,20)/t13-,15+/m1/s1.
What are the key properties of (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 345.39 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135115337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).