(2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid

C9H16F2N2O4S — CID 167804215

IUPAC(2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)S(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H16F2N2O4S/c1-7(8(14)15)12(2)18(16,17)13-5-3-9(10,11)4-6-13/h7H,3-6H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyKCJAKGQURNJSEN-SSDOTTSWSA-N
MW286.30 g/mol
LogP0.37
Rot. Bonds4

About (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid

(2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid (PubChem CID 167804215) has the molecular formula C9H16F2N2O4S and a molecular weight of 286.30 g/mol. Its IUPAC name is (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid
PubChem CID167804215
Molecular FormulaC9H16F2N2O4S
Molecular Weight286.30 g/mol
Exact Mass286.08
IUPAC Name(2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid
SMILESC[C@H](C(=O)O)N(C)S(=O)(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C9H16F2N2O4S/c1-7(8(14)15)12(2)18(16,17)13-5-3-9(10,11)4-6-13/h7H,3-6H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyKCJAKGQURNJSEN-SSDOTTSWSA-N
XLogP0.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid (CID 167804215) is (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid is C[C@H](C(=O)O)N(C)S(=O)(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid?
The InChIKey is KCJAKGQURNJSEN-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H16F2N2O4S/c1-7(8(14)15)12(2)18(16,17)13-5-3-9(10,11)4-6-13/h7H,3-6H2,1-2H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid?
(2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid has a molecular weight of 286.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,4-difluoropiperidin-1-yl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 167804215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).