4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid

C10H18N2O5S — CID 141313976

IUPAC4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC1CN(C2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C10H18N2O5S/c1-18(15,16)17-9-6-12(7-9)8-2-4-11(5-3-8)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyWBQLRWCQRMSTAP-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.21
Rot. Bonds3

About 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid

4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid (PubChem CID 141313976) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid
PubChem CID141313976
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid
SMILESCS(=O)(=O)OC1CN(C2CCN(C(=O)O)CC2)C1
InChIInChI=1S/C10H18N2O5S/c1-18(15,16)17-9-6-12(7-9)8-2-4-11(5-3-8)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyWBQLRWCQRMSTAP-UHFFFAOYSA-N
XLogP-0.21
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylsulfonylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 71147624
2-methyl-5-methylsulfonyloxypiperidine-1-carboxylic acid
CID 90190479
(1-propanoylpyrrolidin-3-yl) methanesulfonate
CID 123443494
4-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylic acid
CID 126519345
2-methyl-4-methylsulfonyloxypyrrolidine-1-carboxylic acid
CID 22393521
[(3R)-1-acetylpiperidin-3-yl] methanesulfonate
CID 171614993
(1-benzoylpiperidin-4-yl) methanesulfonate
CID 15615416
(1-bromoazetidin-3-yl) methanesulfonate
CID 171762595
[(4aS,8aS)-2-benzoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl] methanesulfonate
CID 54099582
3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989
(3R)-3-pyrrolidin-1-ylpyrrolidine-1-carboxylic acid
CID 68628166
(4aR,6S,7aS)-6-methylsulfonyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylic acid
CID 141384265

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid (CID 141313976) is 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid is CS(=O)(=O)OC1CN(C2CCN(C(=O)O)CC2)C1.
What is the InChIKey of 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is WBQLRWCQRMSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-18(15,16)17-9-6-12(7-9)8-2-4-11(5-3-8)10(13)14/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid?
4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonyloxyazetidin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 141313976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).