[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone

C13H23NO4S — CID 116589106

IUPAC[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)C2CCC(CN)O2)C1
InChIInChI=1S/C13H23NO4S/c1-19(16,17)11-4-2-3-9(7-11)13(15)12-6-5-10(8-14)18-12/h9-12H,2-8,14H2,1H3
InChIKeyUVWPNVHJKVIHRZ-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.67
Rot. Bonds4

About [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone

[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone (PubChem CID 116589106) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone
PubChem CID116589106
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)C2CCC(CN)O2)C1
InChIInChI=1S/C13H23NO4S/c1-19(16,17)11-4-2-3-9(7-11)13(15)12-6-5-10(8-14)18-12/h9-12H,2-8,14H2,1H3
InChIKeyUVWPNVHJKVIHRZ-UHFFFAOYSA-N
XLogP0.67
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
(2-ethyloxolan-3-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 114106574
(2S,5R)-5-(aminomethyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]oxolane-2-carboxamide;hydrochloride
CID 120791401
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
(2S,5R)-5-(aminomethyl)-N-cyclopentyl-N-propan-2-yloxolane-2-carboxamide
CID 120787762
(2R,5R)-5-(aminomethyl)-N,N-dimethyloxolane-2-carboxamide
CID 97050721
[5-(aminomethyl)oxolan-2-yl]-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 116589108
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 120785954
cis-(1S,3R)-3-methylsulfonylcyclopentane-1-carbothioamide
CID 99997742

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone?
The IUPAC name of [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone (CID 116589106) is [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone is CS(=O)(=O)C1CCCC(C(=O)C2CCC(CN)O2)C1.
What is the InChIKey of [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone?
The InChIKey is UVWPNVHJKVIHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-19(16,17)11-4-2-3-9(7-11)13(15)12-6-5-10(8-14)18-12/h9-12H,2-8,14H2,1H3.
What are the key properties of [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone?
[5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone has a molecular weight of 289.40 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)oxolan-2-yl]-(3-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 116589106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).