(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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Related Compounds

(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135113448
(3R,4S)-4-hydroxy-3-propyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 163306153
1-(3-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 16775048
(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135115367
(3S,4R)-4-hydroxy-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonyl-3-propylpiperidine-3-carboxylic acid
CID 135111095
(3S,4S)-1-(3-fluoro-4-methylphenyl)sulfonyl-3-hydroxy-4-propylpiperidine-4-carboxylic acid
CID 135101396
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
(3R,4R)-1-(3-fluoro-2-methylbenzoyl)-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163308747
1-(3-fluorophenyl)sulfonyl-4-methylsulfonylpiperidine
CID 90585208
1-(3-methylphenyl)sulfonyl-3-propylpyrrolidine-3-carboxylic acid
CID 63149283
2-cyclopentyl-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9369541
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 163306788

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).