3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid

C12H21F2NO4S — CID 167819983

IUPAC3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)S(=O)(=O)CC1CCCC1(F)F
InChIInChI=1S/C12H21F2NO4S/c1-11(2,10(16)17)8-15(3)20(18,19)7-9-5-4-6-12(9,13)14/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyQHQYXMQODGENSY-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.79
Rot. Bonds6

About 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid

3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 167819983) has the molecular formula C12H21F2NO4S and a molecular weight of 313.37 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid
PubChem CID167819983
Molecular FormulaC12H21F2NO4S
Molecular Weight313.37 g/mol
Exact Mass313.12
IUPAC Name3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CC(C)(C)C(=O)O)S(=O)(=O)CC1CCCC1(F)F
InChIInChI=1S/C12H21F2NO4S/c1-11(2,10(16)17)8-15(3)20(18,19)7-9-5-4-6-12(9,13)14/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyQHQYXMQODGENSY-UHFFFAOYSA-N
XLogP1.79
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid (CID 167819983) is 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid is CN(CC(C)(C)C(=O)O)S(=O)(=O)CC1CCCC1(F)F.
What is the InChIKey of 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is QHQYXMQODGENSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4S/c1-11(2,10(16)17)8-15(3)20(18,19)7-9-5-4-6-12(9,13)14/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid?
3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 313.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 167819983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).