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

C13H14F3NO6S — CID 135089574

IUPAC(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC[C@H]1O
InChIInChI=1S/C13H14F3NO6S/c14-13(15,16)23-8-1-3-9(4-2-8)24(21,22)17-6-5-11(18)10(7-17)12(19)20/h1-4,10-11,18H,5-7H2,(H,19,20)/t10-,11+/m0/s1
InChIKeyPTYVRLJTQATOKK-WDEREUQCSA-N
MW369.32 g/mol
LogP1.04
Rot. Bonds4

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

(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 135089574) has the molecular formula C13H14F3NO6S and a molecular weight of 369.32 g/mol. Its IUPAC name is (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID135089574
Molecular FormulaC13H14F3NO6S
Molecular Weight369.32 g/mol
Exact Mass369.05
IUPAC Name(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC[C@H]1O
InChIInChI=1S/C13H14F3NO6S/c14-13(15,16)23-8-1-3-9(4-2-8)24(21,22)17-6-5-11(18)10(7-17)12(19)20/h1-4,10-11,18H,5-7H2,(H,19,20)/t10-,11+/m0/s1
InChIKeyPTYVRLJTQATOKK-WDEREUQCSA-N
XLogP1.04
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
(3S,4R)-4-hydroxy-1-(4-methylsulfanylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135096916
(3S,4R)-4-hydroxy-1-[4-(2-methylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135110813
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135089062
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235347
(3S,4S)-4-hydroxy-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135105405
(3S,4S)-4-hydroxy-1-(2,3,4-trifluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 135100519
N-methyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714915
N-pyrrolidin-1-yl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 24958593

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 135089574) is (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid is O=C(O)[C@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC[C@H]1O.
What is the InChIKey of (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is PTYVRLJTQATOKK-WDEREUQCSA-N. The full InChI is InChI=1S/C13H14F3NO6S/c14-13(15,16)23-8-1-3-9(4-2-8)24(21,22)17-6-5-11(18)10(7-17)12(19)20/h1-4,10-11,18H,5-7H2,(H,19,20)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid?
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 369.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 135089574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).