1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid

C10H18N2O4S — CID 86692779

IUPAC1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCC(N2CCC2C(=O)O)CC1
InChIInChI=1S/C10H18N2O4S/c1-17(15,16)11-5-2-8(3-6-11)12-7-4-9(12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyPAUFYJXWSAVWRQ-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.43
Rot. Bonds3

About 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid

1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid (PubChem CID 86692779) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid
PubChem CID86692779
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCC(N2CCC2C(=O)O)CC1
InChIInChI=1S/C10H18N2O4S/c1-17(15,16)11-5-2-8(3-6-11)12-7-4-9(12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14)
InChIKeyPAUFYJXWSAVWRQ-UHFFFAOYSA-N
XLogP-0.43
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid (CID 86692779) is 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid is CS(=O)(=O)N1CCC(N2CCC2C(=O)O)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid?
The InChIKey is PAUFYJXWSAVWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-17(15,16)11-5-2-8(3-6-11)12-7-4-9(12)10(13)14/h8-9H,2-7H2,1H3,(H,13,14).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid?
1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)azetidine-2-carboxylic acid is sourced from PubChem (CID 86692779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).