[1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H18FN3O3S — CID 168674878

IUPAC[1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCn1ccnc1C(C1CC1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H18FN3O3S/c1-16-5-4-15-13(16)12(10-2-3-10)17-7-9(6-11(17)18)8-21(14,19)20/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyJJINGCQNTHFXTK-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.02
Rot. Bonds5

About [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674878) has the molecular formula C13H18FN3O3S and a molecular weight of 315.37 g/mol. Its IUPAC name is [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674878
Molecular FormulaC13H18FN3O3S
Molecular Weight315.37 g/mol
Exact Mass315.11
IUPAC Name[1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCn1ccnc1C(C1CC1)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H18FN3O3S/c1-16-5-4-15-13(16)12(10-2-3-10)17-7-9(6-11(17)18)8-21(14,19)20/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyJJINGCQNTHFXTK-UHFFFAOYSA-N
XLogP1.02
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674878) is [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cn1ccnc1C(C1CC1)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is JJINGCQNTHFXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3S/c1-16-5-4-15-13(16)12(10-2-3-10)17-7-9(6-11(17)18)8-21(14,19)20/h4-5,9-10,12H,2-3,6-8H2,1H3.
What are the key properties of [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 315.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).