3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid

C13H21F2NO4S — CID 167976266

IUPAC3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(C1CC(C(=O)O)C1)S(=O)(=O)CC1CCCCC1(F)F
InChIInChI=1S/C13H21F2NO4S/c1-16(11-6-9(7-11)12(17)18)21(19,20)8-10-4-2-3-5-13(10,14)15/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyRKLKXICYHGJAOS-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.94
Rot. Bonds5

About 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid

3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid (PubChem CID 167976266) has the molecular formula C13H21F2NO4S and a molecular weight of 325.38 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid
PubChem CID167976266
Molecular FormulaC13H21F2NO4S
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Name3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(C1CC(C(=O)O)C1)S(=O)(=O)CC1CCCCC1(F)F
InChIInChI=1S/C13H21F2NO4S/c1-16(11-6-9(7-11)12(17)18)21(19,20)8-10-4-2-3-5-13(10,14)15/h9-11H,2-8H2,1H3,(H,17,18)
InChIKeyRKLKXICYHGJAOS-UHFFFAOYSA-N
XLogP1.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid (CID 167976266) is 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid is CN(C1CC(C(=O)O)C1)S(=O)(=O)CC1CCCCC1(F)F.
What is the InChIKey of 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is RKLKXICYHGJAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4S/c1-16(11-6-9(7-11)12(17)18)21(19,20)8-10-4-2-3-5-13(10,14)15/h9-11H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid?
3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 325.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclohexyl)methylsulfonyl-methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167976266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).