[4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate

C8H16FN3O3S — CID 22886677

IUPAC[4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate
SMILESCC(N)C(=O)N1CCN(OS(=O)CF)CC1
InChIInChI=1S/C8H16FN3O3S/c1-7(10)8(13)11-2-4-12(5-3-11)15-16(14)6-9/h7H,2-6,10H2,1H3
InChIKeyFLNMZTDOZYLSLS-UHFFFAOYSA-N
MW253.30 g/mol
LogP-1.00
Rot. Bonds4

About [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate

[4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate (PubChem CID 22886677) has the molecular formula C8H16FN3O3S and a molecular weight of 253.30 g/mol. Its IUPAC name is [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate.

Molecular Properties

Compound Name[4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate
PubChem CID22886677
Molecular FormulaC8H16FN3O3S
Molecular Weight253.30 g/mol
Exact Mass253.09
IUPAC Name[4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate
SMILESCC(N)C(=O)N1CCN(OS(=O)CF)CC1
InChIInChI=1S/C8H16FN3O3S/c1-7(10)8(13)11-2-4-12(5-3-11)15-16(14)6-9/h7H,2-6,10H2,1H3
InChIKeyFLNMZTDOZYLSLS-UHFFFAOYSA-N
XLogP-1.00
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate?
The IUPAC name of [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate (CID 22886677) is [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate.
What is the SMILES notation for [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate?
The canonical SMILES for [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate is CC(N)C(=O)N1CCN(OS(=O)CF)CC1.
What is the InChIKey of [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate?
The InChIKey is FLNMZTDOZYLSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FN3O3S/c1-7(10)8(13)11-2-4-12(5-3-11)15-16(14)6-9/h7H,2-6,10H2,1H3.
What are the key properties of [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate?
[4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate has a molecular weight of 253.30 g/mol, XLogP of -1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminopropanoyl)piperazin-1-yl] fluoromethanesulfinate is sourced from PubChem (CID 22886677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).