2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid

C12H22N2O4S — CID 64616228

IUPAC2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid
SMILESCC1CC(C)CN(S(=O)(=O)N2CC(CC(=O)O)C2)C1
InChIInChI=1S/C12H22N2O4S/c1-9-3-10(2)6-13(5-9)19(17,18)14-7-11(8-14)4-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyXOMWESNHFNRLBN-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.62
Rot. Bonds4

About 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid

2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid (PubChem CID 64616228) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid
PubChem CID64616228
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid
SMILESCC1CC(C)CN(S(=O)(=O)N2CC(CC(=O)O)C2)C1
InChIInChI=1S/C12H22N2O4S/c1-9-3-10(2)6-13(5-9)19(17,18)14-7-11(8-14)4-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyXOMWESNHFNRLBN-UHFFFAOYSA-N
XLogP0.62
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid (CID 64616228) is 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid is CC1CC(C)CN(S(=O)(=O)N2CC(CC(=O)O)C2)C1.
What is the InChIKey of 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid?
The InChIKey is XOMWESNHFNRLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9-3-10(2)6-13(5-9)19(17,18)14-7-11(8-14)4-12(15)16/h9-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid?
2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid has a molecular weight of 290.38 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dimethylpiperidin-1-yl)sulfonylazetidin-3-yl]acetic acid is sourced from PubChem (CID 64616228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).