N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide

C16H33FN2O2S — CID 70799734

IUPACN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CC(F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C16H33FN2O2S/c1-12(15(2,3)4)18-10-13(17)9-14(18)11-19(16(5,6)7)22(8,20)21/h12-14H,9-11H2,1-8H3
InChIKeyMYQGMHMYNAAFNF-UHFFFAOYSA-N
MW336.52 g/mol
LogP2.89
Rot. Bonds4

About N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide

N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 70799734) has the molecular formula C16H33FN2O2S and a molecular weight of 336.52 g/mol. Its IUPAC name is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID70799734
Molecular FormulaC16H33FN2O2S
Molecular Weight336.52 g/mol
Exact Mass336.22
IUPAC NameN-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCC(N1CC(F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C16H33FN2O2S/c1-12(15(2,3)4)18-10-13(17)9-14(18)11-19(16(5,6)7)22(8,20)21/h12-14H,9-11H2,1-8H3
InChIKeyMYQGMHMYNAAFNF-UHFFFAOYSA-N
XLogP2.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide (CID 70799734) is N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide is CC(N1CC(F)CC1CN(C(C)(C)C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is MYQGMHMYNAAFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33FN2O2S/c1-12(15(2,3)4)18-10-13(17)9-14(18)11-19(16(5,6)7)22(8,20)21/h12-14H,9-11H2,1-8H3.
What are the key properties of N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide?
N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 336.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[[1-(3,3-dimethylbutan-2-yl)-4-fluoropyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70799734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).