5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid

C12H22N2O4S — CID 122105979

IUPAC5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)N2CCCC2C)C1
InChIInChI=1S/C12H22N2O4S/c1-9-6-11(12(15)16)8-13(7-9)19(17,18)14-5-3-4-10(14)2/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyCOSQYTIGHKYHPI-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.76
Rot. Bonds3

About 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid

5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122105979) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122105979
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(S(=O)(=O)N2CCCC2C)C1
InChIInChI=1S/C12H22N2O4S/c1-9-6-11(12(15)16)8-13(7-9)19(17,18)14-5-3-4-10(14)2/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyCOSQYTIGHKYHPI-UHFFFAOYSA-N
XLogP0.76
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122105624
1-(2-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 43210782
1-(2-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
CID 43210809
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
2-methyl-1-piperidin-1-ylsulfonylpiperidine
CID 60723774
ethyl (3R)-1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 81308957
4-methoxy-1-(2-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 43099011
1-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 106668312
(2R)-1-(2,6-dimethylmorpholin-4-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 55150411
3,5-dimethyl-1-pyrrolidin-1-ylsulfonylpiperidine
CID 60723835
4-[4-(2-methylpiperidin-1-yl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 55598118
1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane
CID 94021502

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid (CID 122105979) is 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(S(=O)(=O)N2CCCC2C)C1.
What is the InChIKey of 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is COSQYTIGHKYHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9-6-11(12(15)16)8-13(7-9)19(17,18)14-5-3-4-10(14)2/h9-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid?
5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylpyrrolidin-1-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122105979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).