[1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C15H27FN2O3S — CID 168674622

IUPAC[1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1(C)CC(N2CC(CS(=O)(=O)F)CC2=O)CC(C)(CN)C1
InChIInChI=1S/C15H27FN2O3S/c1-14(2)5-12(6-15(3,9-14)10-17)18-7-11(4-13(18)19)8-22(16,20)21/h11-12H,4-10,17H2,1-3H3
InChIKeyKLPUBDLNQIMWPZ-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.68
Rot. Bonds4

About [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674622) has the molecular formula C15H27FN2O3S and a molecular weight of 334.46 g/mol. Its IUPAC name is [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674622
Molecular FormulaC15H27FN2O3S
Molecular Weight334.46 g/mol
Exact Mass334.17
IUPAC Name[1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC1(C)CC(N2CC(CS(=O)(=O)F)CC2=O)CC(C)(CN)C1
InChIInChI=1S/C15H27FN2O3S/c1-14(2)5-12(6-15(3,9-14)10-17)18-7-11(4-13(18)19)8-22(16,20)21/h11-12H,4-10,17H2,1-3H3
InChIKeyKLPUBDLNQIMWPZ-UHFFFAOYSA-N
XLogP1.68
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674622) is [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC1(C)CC(N2CC(CS(=O)(=O)F)CC2=O)CC(C)(CN)C1.
What is the InChIKey of [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is KLPUBDLNQIMWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27FN2O3S/c1-14(2)5-12(6-15(3,9-14)10-17)18-7-11(4-13(18)19)8-22(16,20)21/h11-12H,4-10,17H2,1-3H3.
What are the key properties of [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 334.46 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).