1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H16FN3O3S — CID 168713282

IUPAC1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCn1ccnc1C(C1CC1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H16FN3O3S/c1-15-5-4-14-12(15)11(8-2-3-8)16-7-9(6-10(16)17)20(13,18)19/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyMFEOJJUZGANCRM-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.77
Rot. Bonds4

About 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168713282) has the molecular formula C12H16FN3O3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168713282
Molecular FormulaC12H16FN3O3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCn1ccnc1C(C1CC1)N1CC(S(=O)(=O)F)CC1=O
InChIInChI=1S/C12H16FN3O3S/c1-15-5-4-14-12(15)11(8-2-3-8)16-7-9(6-10(16)17)20(13,18)19/h4-5,8-9,11H,2-3,6-7H2,1H3
InChIKeyMFEOJJUZGANCRM-UHFFFAOYSA-N
XLogP0.77
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.77
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-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168713282) is 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride is Cn1ccnc1C(C1CC1)N1CC(S(=O)(=O)F)CC1=O.
What is the InChIKey of 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is MFEOJJUZGANCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3S/c1-15-5-4-14-12(15)11(8-2-3-8)16-7-9(6-10(16)17)20(13,18)19/h4-5,8-9,11H,2-3,6-7H2,1H3.
What are the key properties of 1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[cyclopropyl-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 301.34 g/mol, XLogP of 0.77, 4 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-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168713282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).