3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid

C14H26N2O4S — CID 106831621

IUPAC3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)N2CCCC(C)(C)C2C(=O)O)C1
InChIInChI=1S/C14H26N2O4S/c1-11-6-4-8-15(10-11)21(19,20)16-9-5-7-14(2,3)12(16)13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyXKSAJTPYOROCHK-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.54
Rot. Bonds3

About 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid

3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 106831621) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
PubChem CID106831621
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid
SMILESCC1CCCN(S(=O)(=O)N2CCCC(C)(C)C2C(=O)O)C1
InChIInChI=1S/C14H26N2O4S/c1-11-6-4-8-15(10-11)21(19,20)16-9-5-7-14(2,3)12(16)13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyXKSAJTPYOROCHK-UHFFFAOYSA-N
XLogP1.54
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 115872498
(3R)-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-3-carboxylic acid
CID 129410180
(2S)-N-cyclopropyl-1-[(3R)-3-methylpiperidin-1-yl]sulfonylpyrrolidine-2-carboxamide
CID 124728304
methyl (2R)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylate
CID 79829978
(3S)-1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 107225019
1-(3-methylpiperidin-1-yl)sulfonylpiperidin-3-ol
CID 43503036
4-methyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-4-carbothioamide
CID 107161320
(3S)-1-[(3S)-3-methylpiperidin-1-yl]sulfonylpiperidine-3-carboxamide
CID 94806388
2-(chloromethyl)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine
CID 55185745
1-(4,4-dimethylpiperidin-1-yl)sulfonylpiperidine-3-carboxylic acid
CID 62936890
1-methyl-2-[(3-methylpiperidin-1-yl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 82763275
(4aS,8aS)-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 97023584

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid (CID 106831621) is 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid is CC1CCCN(S(=O)(=O)N2CCCC(C)(C)C2C(=O)O)C1.
What is the InChIKey of 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is XKSAJTPYOROCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-11-6-4-8-15(10-11)21(19,20)16-9-5-7-14(2,3)12(16)13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid?
3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 106831621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).