[1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C14H23FN2O3S — CID 168674617

IUPAC[1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1[C@@H]2CCC[C@H]1CC(N1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C14H23FN2O3S/c1-16-11-3-2-4-12(16)7-13(6-11)17-8-10(5-14(17)18)9-21(15,19)20/h10-13H,2-9H2,1H3/t10?,11-,12+,13?
InChIKeyDOKIABKJDOHGFA-UNTZMWQOSA-N
MW318.41 g/mol
LogP1.15
Rot. Bonds3

About [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674617) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674617
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name[1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN1[C@@H]2CCC[C@H]1CC(N1CC(CS(=O)(=O)F)CC1=O)C2
InChIInChI=1S/C14H23FN2O3S/c1-16-11-3-2-4-12(16)7-13(6-11)17-8-10(5-14(17)18)9-21(15,19)20/h10-13H,2-9H2,1H3/t10?,11-,12+,13?
InChIKeyDOKIABKJDOHGFA-UNTZMWQOSA-N
XLogP1.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-(2,6-Dimethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674627
[1-(8-Methyl-8-azabicyclo[3.2.1]octan-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674632
[1-[3-(2-Methylpiperidin-1-yl)propyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674779
[1-[2-(2-Methylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674780
[1-[2-(2-Ethylpiperidin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674800
(1-Octan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674812
[5-Oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675164
[1-(1-Acetylpiperidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675207
[5-Oxo-1-(1-propylpiperidin-4-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675276
[1-(1-Ethylpiperidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675307
[1-(1-Methylpiperidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675461
(1-Cyclooctyl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168676354

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674617) is [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CN1[C@@H]2CCC[C@H]1CC(N1CC(CS(=O)(=O)F)CC1=O)C2.
What is the InChIKey of [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is DOKIABKJDOHGFA-UNTZMWQOSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-16-11-3-2-4-12(16)7-13(6-11)17-8-10(5-14(17)18)9-21(15,19)20/h10-13H,2-9H2,1H3/t10?,11-,12+,13?.
What are the key properties of [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 318.41 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).