methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate

C13H23NO5S — CID 115617300

IUPACmethyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C13H23NO5S/c1-18-13(15)10-4-6-11(7-5-10)14-20(16,17)9-12-3-2-8-19-12/h10-12,14H,2-9H2,1H3
InChIKeyKXOLMUNGVSTMBP-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.82
Rot. Bonds5

About methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate

methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate (PubChem CID 115617300) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate
PubChem CID115617300
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Namemethyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NS(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C13H23NO5S/c1-18-13(15)10-4-6-11(7-5-10)14-20(16,17)9-12-3-2-8-19-12/h10-12,14H,2-9H2,1H3
InChIKeyKXOLMUNGVSTMBP-UHFFFAOYSA-N
XLogP0.82
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(propylsulfonylamino)cyclohexane-1-carboxylate
CID 112690080
methyl 3-(oxolan-2-ylmethylsulfonylamino)propanoate
CID 62733314
N-(azepan-4-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 107172917
methyl 2-chloro-3-(oxolan-2-ylmethylsulfonylamino)propanoate
CID 103493490
methyl 4-(2-propan-2-yloxyethylsulfonylamino)cyclohexane-1-carboxylate
CID 115674517
methyl 3-[cyclopropylsulfamoyl(oxolan-2-ylmethyl)amino]propanoate
CID 114383270
3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 81076359
methyl 4-(methylsulfamoylamino)cyclohexane-1-carboxylate
CID 114811643
2-(oxolan-2-ylmethylsulfonylamino)acetic acid
CID 63246701
(2R)-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 78927442
N-(3-aminocyclobutyl)-1-(oxan-2-yl)methanesulfonamide;hydrochloride
CID 120663977
N-(3-oxobutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 64994230

Frequently Asked Questions

What is the IUPAC name of methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate (CID 115617300) is methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate is COC(=O)C1CCC(NS(=O)(=O)CC2CCCO2)CC1.
What is the InChIKey of methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate?
The InChIKey is KXOLMUNGVSTMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-18-13(15)10-4-6-11(7-5-10)14-20(16,17)9-12-3-2-8-19-12/h10-12,14H,2-9H2,1H3.
What are the key properties of methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate?
methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(oxolan-2-ylmethylsulfonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 115617300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).