[1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C9H12FN3O3S — CID 168676702

IUPAC[1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1ncc[nH]1
InChIInChI=1S/C9H12FN3O3S/c10-17(15,16)6-7-3-9(14)13(4-7)5-8-11-1-2-12-8/h1-2,7H,3-6H2,(H,11,12)
InChIKeyFGRIMAVPOUIBIR-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.06
Rot. Bonds4

About [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676702) has the molecular formula C9H12FN3O3S and a molecular weight of 261.28 g/mol. Its IUPAC name is [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676702
Molecular FormulaC9H12FN3O3S
Molecular Weight261.28 g/mol
Exact Mass261.06
IUPAC Name[1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1Cc1ncc[nH]1
InChIInChI=1S/C9H12FN3O3S/c10-17(15,16)6-7-3-9(14)13(4-7)5-8-11-1-2-12-8/h1-2,7H,3-6H2,(H,11,12)
InChIKeyFGRIMAVPOUIBIR-UHFFFAOYSA-N
XLogP0.06
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676702) is [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1Cc1ncc[nH]1.
What is the InChIKey of [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is FGRIMAVPOUIBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O3S/c10-17(15,16)6-7-3-9(14)13(4-7)5-8-11-1-2-12-8/h1-2,7H,3-6H2,(H,11,12).
What are the key properties of [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 261.28 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).