2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid

C12H19F2NO4S — CID 166279275

IUPAC2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CC2(C(F)F)CCCC2)C1
InChIInChI=1S/C12H19F2NO4S/c13-11(14)12(3-1-2-4-12)8-20(18,19)15-6-9(7-15)5-10(16)17/h9,11H,1-8H2,(H,16,17)
InChIKeyGXQJCPZYQGMPDL-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.55
Rot. Bonds6

About 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid

2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid (PubChem CID 166279275) has the molecular formula C12H19F2NO4S and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid
PubChem CID166279275
Molecular FormulaC12H19F2NO4S
Molecular Weight311.35 g/mol
Exact Mass311.10
IUPAC Name2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)CC2(C(F)F)CCCC2)C1
InChIInChI=1S/C12H19F2NO4S/c13-11(14)12(3-1-2-4-12)8-20(18,19)15-6-9(7-15)5-10(16)17/h9,11H,1-8H2,(H,16,17)
InChIKeyGXQJCPZYQGMPDL-UHFFFAOYSA-N
XLogP1.55
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]acetic acid
CID 83068106
2-[1-(4,4,4-Trifluorobutylsulfonyl)azetidin-3-yl]propanoic acid
CID 113551588
1-[(2,2-Difluorocyclopentyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 121977726
1-[(2,2-Difluorocyclopentyl)methylsulfonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 121978074
1-(2-Cyclobutylethylsulfonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136549131
2-(1-Cyclopentylsulfonylazetidin-3-yl)acetic acid
CID 105360858

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid (CID 166279275) is 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)CC2(C(F)F)CCCC2)C1.
What is the InChIKey of 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid?
The InChIKey is GXQJCPZYQGMPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4S/c13-11(14)12(3-1-2-4-12)8-20(18,19)15-6-9(7-15)5-10(16)17/h9,11H,1-8H2,(H,16,17).
What are the key properties of 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid?
2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid has a molecular weight of 311.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(difluoromethyl)cyclopentyl]methylsulfonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 166279275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).