(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

C16H23NO5S — CID 135089062

IUPAC(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO5S/c1-2-3-4-12-5-7-13(8-6-12)23(21,22)17-10-9-15(18)14(11-17)16(19)20/h5-8,14-15,18H,2-4,9-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyXHVBNWLJDVPJHU-LSDHHAIUSA-N
MW341.43 g/mol
LogP1.49
Rot. Bonds6

About (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 135089062) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
PubChem CID135089062
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO5S/c1-2-3-4-12-5-7-13(8-6-12)23(21,22)17-10-9-15(18)14(11-17)16(19)20/h5-8,14-15,18H,2-4,9-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyXHVBNWLJDVPJHU-LSDHHAIUSA-N
XLogP1.49
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135110813
(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135096916
(3R)-1-(4-propylphenyl)sulfonylpyrrolidin-3-ol
CID 66291747
3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
CID 63400652
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(4-ethylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680539
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
N-(4-butylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 8025714
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid (CID 135089062) is (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is CCCCc1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is XHVBNWLJDVPJHU-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-2-3-4-12-5-7-13(8-6-12)23(21,22)17-10-9-15(18)14(11-17)16(19)20/h5-8,14-15,18H,2-4,9-11H2,1H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid?
(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 135089062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).