1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid

C12H22N2O5S — CID 114797288

IUPAC1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)N2CCC(CCO)C2)C1
InChIInChI=1S/C12H22N2O5S/c15-7-4-10-3-6-14(8-10)20(18,19)13-5-1-2-11(9-13)12(16)17/h10-11,15H,1-9H2,(H,16,17)
InChIKeyGESFJERCIXGKOG-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.27
Rot. Bonds5

About 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 114797288) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid
PubChem CID114797288
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(S(=O)(=O)N2CCC(CCO)C2)C1
InChIInChI=1S/C12H22N2O5S/c15-7-4-10-3-6-14(8-10)20(18,19)13-5-1-2-11(9-13)12(16)17/h10-11,15H,1-9H2,(H,16,17)
InChIKeyGESFJERCIXGKOG-UHFFFAOYSA-N
XLogP-0.27
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(hydroxymethyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 60858591
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
1-(3-aminopiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 61403844
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312
1-(4-propan-2-ylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 103494329
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidin-3-yl]ethanol
CID 62358298
1-[2-(hydroxymethyl)piperidin-1-yl]sulfonylpiperidine-3-carboxylic acid
CID 60857643
(3S)-1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]piperidine-3-carboxylic acid
CID 107228221
1-(3-carbamoylpiperidin-1-yl)sulfonylpiperidine-4-carboxylic acid
CID 60857580
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)piperidine-3-carboxylic acid
CID 66392901

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid (CID 114797288) is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(S(=O)(=O)N2CCC(CCO)C2)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is GESFJERCIXGKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c15-7-4-10-3-6-14(8-10)20(18,19)13-5-1-2-11(9-13)12(16)17/h10-11,15H,1-9H2,(H,16,17).
What are the key properties of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid?
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114797288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).