[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H23FN2O4S — CID 168674642

IUPAC[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC[C@@H]1CN(CCN2CC(CS(=O)(=O)F)CC2=O)C[C@H](C)O1
InChIInChI=1S/C13H23FN2O4S/c1-10-6-15(7-11(2)20-10)3-4-16-8-12(5-13(16)17)9-21(14,18)19/h10-12H,3-9H2,1-2H3/t10-,11+,12?
InChIKeyKDAGJBDEUFQMPY-FOSCPWQOSA-N
MW322.40 g/mol
LogP0.24
Rot. Bonds5

About [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674642) has the molecular formula C13H23FN2O4S and a molecular weight of 322.40 g/mol. Its IUPAC name is [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674642
Molecular FormulaC13H23FN2O4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESC[C@@H]1CN(CCN2CC(CS(=O)(=O)F)CC2=O)C[C@H](C)O1
InChIInChI=1S/C13H23FN2O4S/c1-10-6-15(7-11(2)20-10)3-4-16-8-12(5-13(16)17)9-21(14,18)19/h10-12H,3-9H2,1-2H3/t10-,11+,12?
InChIKeyKDAGJBDEUFQMPY-FOSCPWQOSA-N
XLogP0.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674642) is [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is C[C@@H]1CN(CCN2CC(CS(=O)(=O)F)CC2=O)C[C@H](C)O1.
What is the InChIKey of [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is KDAGJBDEUFQMPY-FOSCPWQOSA-N. The full InChI is InChI=1S/C13H23FN2O4S/c1-10-6-15(7-11(2)20-10)3-4-16-8-12(5-13(16)17)9-21(14,18)19/h10-12H,3-9H2,1-2H3/t10-,11+,12?.
What are the key properties of [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 322.40 g/mol, XLogP of 0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).