(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid

C17H25NO5S — CID 135110813

IUPAC(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO5S/c1-4-17(2,3)12-5-7-13(8-6-12)24(22,23)18-10-9-15(19)14(11-18)16(20)21/h5-8,14-15,19H,4,9-11H2,1-3H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyIPFIHBNHGZFSRL-LSDHHAIUSA-N
MW355.46 g/mol
LogP1.83
Rot. Bonds5

About (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid

(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 135110813) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID135110813
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Name(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H25NO5S/c1-4-17(2,3)12-5-7-13(8-6-12)24(22,23)18-10-9-15(19)14(11-18)16(20)21/h5-8,14-15,19H,4,9-11H2,1-3H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyIPFIHBNHGZFSRL-LSDHHAIUSA-N
XLogP1.83
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.83
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)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135089062
(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135096916
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
N-(2-aminoethyl)-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
CID 119971336
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
(3S,4R)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090321
(3S,4S)-1-(5-ethylthiophen-2-yl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135091674
1-(4-ethylphenyl)sulfonyl-3-methylpiperidin-4-ol
CID 114680539
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
(3S,4S)-4-hydroxy-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135107188

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 135110813) is (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid is CCC(C)(C)c1ccc(S(=O)(=O)N2CC[C@@H](O)[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is IPFIHBNHGZFSRL-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-4-17(2,3)12-5-7-13(8-6-12)24(22,23)18-10-9-15(19)14(11-18)16(20)21/h5-8,14-15,19H,4,9-11H2,1-3H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid?
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 355.46 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135110813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).