[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H23FN2O3S — CID 168674633

IUPAC[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN(C)[C@H]1CCCC[C@@H]1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H23FN2O3S/c1-15(2)11-5-3-4-6-12(11)16-8-10(7-13(16)17)9-20(14,18)19/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyLXFBYOTVRREFGQ-RAMGSTBQSA-N
MW306.40 g/mol
LogP1.01
Rot. Bonds4

About [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674633) has the molecular formula C13H23FN2O3S and a molecular weight of 306.40 g/mol. Its IUPAC name is [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674633
Molecular FormulaC13H23FN2O3S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Name[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCN(C)[C@H]1CCCC[C@@H]1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H23FN2O3S/c1-15(2)11-5-3-4-6-12(11)16-8-10(7-13(16)17)9-20(14,18)19/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1
InChIKeyLXFBYOTVRREFGQ-RAMGSTBQSA-N
XLogP1.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674633) is [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CN(C)[C@H]1CCCC[C@@H]1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is LXFBYOTVRREFGQ-RAMGSTBQSA-N. The full InChI is InChI=1S/C13H23FN2O3S/c1-15(2)11-5-3-4-6-12(11)16-8-10(7-13(16)17)9-20(14,18)19/h10-12H,3-9H2,1-2H3/t10?,11-,12-/m0/s1.
What are the key properties of [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 306.40 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).