2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid

C9H12F3NO5S — CID 114232359

IUPAC2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(CS(=O)(=O)CC(C(=O)O)C(F)(F)F)NC1CC1
InChIInChI=1S/C9H12F3NO5S/c10-9(11,12)6(8(15)16)3-19(17,18)4-7(14)13-5-1-2-5/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyOYQLYGOBBHQCOM-UHFFFAOYSA-N
MW303.26 g/mol
LogP-0.06
Rot. Bonds6

About 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid

2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 114232359) has the molecular formula C9H12F3NO5S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID114232359
Molecular FormulaC9H12F3NO5S
Molecular Weight303.26 g/mol
Exact Mass303.04
IUPAC Name2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(CS(=O)(=O)CC(C(=O)O)C(F)(F)F)NC1CC1
InChIInChI=1S/C9H12F3NO5S/c10-9(11,12)6(8(15)16)3-19(17,18)4-7(14)13-5-1-2-5/h5-6H,1-4H2,(H,13,14)(H,15,16)
InChIKeyOYQLYGOBBHQCOM-UHFFFAOYSA-N
XLogP-0.06
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid (CID 114232359) is 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid is O=C(CS(=O)(=O)CC(C(=O)O)C(F)(F)F)NC1CC1.
What is the InChIKey of 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is OYQLYGOBBHQCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5S/c10-9(11,12)6(8(15)16)3-19(17,18)4-7(14)13-5-1-2-5/h5-6H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid?
2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 303.26 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylamino)-2-oxoethyl]sulfonylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 114232359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).