2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid

C12H21NO5S — CID 106742431

IUPAC2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H21NO5S/c1-9-7-10(12(14)15)4-5-13(9)19(16,17)8-11-3-2-6-18-11/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyVJMIEXCLUJYYBQ-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.68
Rot. Bonds4

About 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid

2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 106742431) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid
PubChem CID106742431
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1S(=O)(=O)CC1CCCO1
InChIInChI=1S/C12H21NO5S/c1-9-7-10(12(14)15)4-5-13(9)19(16,17)8-11-3-2-6-18-11/h9-11H,2-8H2,1H3,(H,14,15)
InChIKeyVJMIEXCLUJYYBQ-UHFFFAOYSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(2-methylpropylsulfonyl)piperidine-4-carboxylic acid
CID 106742454
[5-methyl-4-(oxolan-2-ylmethylsulfonyl)morpholin-2-yl]methanol
CID 81218861
4-(oxolan-2-ylmethylsulfonyl)thiomorpholine-3-carboxylic acid
CID 82901357
1-cyclopentylsulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742365
2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-2-carboxylic acid
CID 104595573
1-(oxolan-2-ylmethylsulfonyl)azepan-2-amine
CID 64560160
[1-(oxolan-2-ylmethylsulfonyl)azepan-2-yl]methanamine
CID 116640178
[5-methyl-4-(oxolan-2-ylmethylsulfonyl)morpholin-2-yl]methanamine
CID 81217702
(3S,4S)-4-methyl-1-(oxan-2-ylmethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 122104081
2-methyl-1-propan-2-ylsulfonylpiperidine-4-carboxylic acid
CID 106742411
2-methyl-1-[(2R)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
CID 106742253
3-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-3-carboxylic acid
CID 63247201

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid (CID 106742431) is 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1S(=O)(=O)CC1CCCO1.
What is the InChIKey of 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is VJMIEXCLUJYYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-9-7-10(12(14)15)4-5-13(9)19(16,17)8-11-3-2-6-18-11/h9-11H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid?
2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxolan-2-ylmethylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106742431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).