2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid

C14H17F2NO5S — CID 167870831

IUPAC2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1CCCN(S(=O)(=O)Cc2cccc(F)c2F)C1
InChIInChI=1S/C14H17F2NO5S/c15-11-5-1-3-10(12(11)16)8-23(21,22)17-6-2-4-9(7-17)13(18)14(19)20/h1,3,5,9,13,18H,2,4,6-8H2,(H,19,20)
InChIKeyGUYHNFZQCBTRIA-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.95
Rot. Bonds5

About 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid

2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid (PubChem CID 167870831) has the molecular formula C14H17F2NO5S and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid
PubChem CID167870831
Molecular FormulaC14H17F2NO5S
Molecular Weight349.36 g/mol
Exact Mass349.08
IUPAC Name2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1CCCN(S(=O)(=O)Cc2cccc(F)c2F)C1
InChIInChI=1S/C14H17F2NO5S/c15-11-5-1-3-10(12(11)16)8-23(21,22)17-6-2-4-9(7-17)13(18)14(19)20/h1,3,5,9,13,18H,2,4,6-8H2,(H,19,20)
InChIKeyGUYHNFZQCBTRIA-UHFFFAOYSA-N
XLogP0.95
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid
CID 100699660
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
CID 121146847
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
1-[(2,4-difluorophenyl)methylsulfonyl]piperidin-3-ol
CID 110018860
[1-[(2-fluorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778208
[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62016121
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-[(2-chlorophenyl)methylsulfonyl]-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 50809028
(3S)-1-benzylsulfonylpiperidin-3-ol
CID 92966032
1-[(2,6-difluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 60859885
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid (CID 167870831) is 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid is O=C(O)C(O)C1CCCN(S(=O)(=O)Cc2cccc(F)c2F)C1.
What is the InChIKey of 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid?
The InChIKey is GUYHNFZQCBTRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO5S/c15-11-5-1-3-10(12(11)16)8-23(21,22)17-6-2-4-9(7-17)13(18)14(19)20/h1,3,5,9,13,18H,2,4,6-8H2,(H,19,20).
What are the key properties of 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid?
2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid has a molecular weight of 349.36 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,3-difluorophenyl)methylsulfonyl]piperidin-3-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 167870831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).