[1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H23FN2O3S — CID 168674653

IUPAC[1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNC[C@@H]1CCC[C@H](CN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H23FN2O3S/c14-20(18,19)9-12-5-13(17)16(8-12)7-11-3-1-2-10(4-11)6-15/h10-12H,1-9,15H2/t10-,11+,12?/m1/s1
InChIKeyGSUUQQSPDWXAHS-UBNQGINQSA-N
MW306.40 g/mol
LogP0.90
Rot. Bonds5

About [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674653) has the molecular formula C13H23FN2O3S and a molecular weight of 306.40 g/mol. Its IUPAC name is [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674653
Molecular FormulaC13H23FN2O3S
Molecular Weight306.40 g/mol
Exact Mass306.14
IUPAC Name[1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESNC[C@@H]1CCC[C@H](CN2CC(CS(=O)(=O)F)CC2=O)C1
InChIInChI=1S/C13H23FN2O3S/c14-20(18,19)9-12-5-13(17)16(8-12)7-11-3-1-2-10(4-11)6-15/h10-12H,1-9,15H2/t10-,11+,12?/m1/s1
InChIKeyGSUUQQSPDWXAHS-UBNQGINQSA-N
XLogP0.90
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[3-(Aminomethyl)-3,5,5-trimethylcyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674622
[1-[(5-Amino-1,3,3-trimethylcyclohexyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674623
[1-(2-Aminocyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674649
[1-[(1S,2S)-2-aminocyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674655
[1-[(1S,2R)-2-aminocyclohexyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674658
[1-(2-Ethylhexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674809
[5-Oxo-1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168674964
[1-(4-Aminocyclohexyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676321
[1-(Cyclohexylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676381
[5-Oxo-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676384
[1-(10-Aminodecyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676397
[1-(8-Aminooctyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676398

Frequently Asked Questions

What is the IUPAC name of [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674653) is [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is NC[C@@H]1CCC[C@H](CN2CC(CS(=O)(=O)F)CC2=O)C1.
What is the InChIKey of [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is GSUUQQSPDWXAHS-UBNQGINQSA-N. The full InChI is InChI=1S/C13H23FN2O3S/c14-20(18,19)9-12-5-13(17)16(8-12)7-11-3-1-2-10(4-11)6-15/h10-12H,1-9,15H2/t10-,11+,12?/m1/s1.
What are the key properties of [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 306.40 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S,3R)-3-(aminomethyl)cyclohexyl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).