2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid

C13H21F2NO5S — CID 166292079

IUPAC2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(S(=O)(=O)CC2CC(F)(F)C2)CC1
InChIInChI=1S/C13H21F2NO5S/c1-21-11(12(17)18)10-2-4-16(5-3-10)22(19,20)8-9-6-13(14,15)7-9/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyIAVTYWFYTODXDM-UHFFFAOYSA-N
MW341.38 g/mol
LogP1.17
Rot. Bonds6

About 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid

2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid (PubChem CID 166292079) has the molecular formula C13H21F2NO5S and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid
PubChem CID166292079
Molecular FormulaC13H21F2NO5S
Molecular Weight341.38 g/mol
Exact Mass341.11
IUPAC Name2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid
SMILESCOC(C(=O)O)C1CCN(S(=O)(=O)CC2CC(F)(F)C2)CC1
InChIInChI=1S/C13H21F2NO5S/c1-21-11(12(17)18)10-2-4-16(5-3-10)22(19,20)8-9-6-13(14,15)7-9/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyIAVTYWFYTODXDM-UHFFFAOYSA-N
XLogP1.17
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
The IUPAC name of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid (CID 166292079) is 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid.
What is the SMILES notation for 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
The canonical SMILES for 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid is COC(C(=O)O)C1CCN(S(=O)(=O)CC2CC(F)(F)C2)CC1.
What is the InChIKey of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
The InChIKey is IAVTYWFYTODXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO5S/c1-21-11(12(17)18)10-2-4-16(5-3-10)22(19,20)8-9-6-13(14,15)7-9/h9-11H,2-8H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid?
2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid has a molecular weight of 341.38 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,3-difluorocyclobutyl)methylsulfonyl]piperidin-4-yl]-2-methoxyacetic acid is sourced from PubChem (CID 166292079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).