1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride

C8H13FN2O4S — CID 168713618

IUPAC1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(=O)NCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C8H13FN2O4S/c1-6(12)10-2-3-11-5-7(4-8(11)13)16(9,14)15/h7H,2-5H2,1H3,(H,10,12)
InChIKeyUQLGUQLCIZJHSL-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.98
Rot. Bonds4

About 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride

1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713618) has the molecular formula C8H13FN2O4S and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713618
Molecular FormulaC8H13FN2O4S
Molecular Weight252.27 g/mol
Exact Mass252.06
IUPAC Name1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCC(=O)NCCN1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C8H13FN2O4S/c1-6(12)10-2-3-11-5-7(4-8(11)13)16(9,14)15/h7H,2-5H2,1H3,(H,10,12)
InChIKeyUQLGUQLCIZJHSL-UHFFFAOYSA-N
XLogP-0.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713618) is 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride is CC(=O)NCCN1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is UQLGUQLCIZJHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O4S/c1-6(12)10-2-3-11-5-7(4-8(11)13)16(9,14)15/h7H,2-5H2,1H3,(H,10,12).
What are the key properties of 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride?
1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 252.27 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethyl)-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).