6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid

C13H23NO5S — CID 122104610

IUPAC6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(S(=O)(=O)N2CC(C(=O)O)CCC2C)CCO1
InChIInChI=1S/C13H23NO5S/c1-9-3-4-11(13(15)16)8-14(9)20(17,18)12-5-6-19-10(2)7-12/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyIDDUDWZKRMAXDU-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.07
Rot. Bonds3

About 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid

6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid (PubChem CID 122104610) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid
PubChem CID122104610
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid
SMILESCC1CC(S(=O)(=O)N2CC(C(=O)O)CCC2C)CCO1
InChIInChI=1S/C13H23NO5S/c1-9-3-4-11(13(15)16)8-14(9)20(17,18)12-5-6-19-10(2)7-12/h9-12H,3-8H2,1-2H3,(H,15,16)
InChIKeyIDDUDWZKRMAXDU-UHFFFAOYSA-N
XLogP1.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-1-(2-methyloxolan-3-yl)sulfonylpiperidine-3-carboxylic acid
CID 122104491
6-methyl-1-[4-(trifluoromethyl)cyclohexyl]sulfonylpiperidine-3-carboxylic acid
CID 122104620
2-methyloxane-4-carboxylic acid
CID 3729256
1-(3-fluoropropylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104299
1-(2-ethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122104291
1-(3,3-dimethylbutylsulfonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083362
1-but-3-enylsulfonyl-6-methylpiperidine-3-carboxylic acid
CID 122104288
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-(2-methyloxan-4-yl)sulfonylpiperazine
CID 128570123
(3R,6R)-1,6-dimethylpiperidine-3-carboxylic acid
CID 124547889
(6R)-1,6-dimethylpiperidine-3-carboxylic acid
CID 145074333
trans-(1R,3R)-3-methylsulfonylcyclopentane-1-carboxylic acid
CID 99962548
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid (CID 122104610) is 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid is CC1CC(S(=O)(=O)N2CC(C(=O)O)CCC2C)CCO1.
What is the InChIKey of 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid?
The InChIKey is IDDUDWZKRMAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-9-3-4-11(13(15)16)8-14(9)20(17,18)12-5-6-19-10(2)7-12/h9-12H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid?
6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-(2-methyloxan-4-yl)sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122104610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).