methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate

C12H23NO4S — CID 79848100

IUPACmethyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CCCC(C)(C)C1N
InChIInChI=1S/C12H23NO4S/c1-12(2)7-4-5-9(11(12)13)18(15,16)8-6-10(14)17-3/h9,11H,4-8,13H2,1-3H3
InChIKeyQEWDPBUMUNCCDJ-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.87
Rot. Bonds4

About methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate

methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate (PubChem CID 79848100) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
PubChem CID79848100
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CCCC(C)(C)C1N
InChIInChI=1S/C12H23NO4S/c1-12(2)7-4-5-9(11(12)13)18(15,16)8-6-10(14)17-3/h9,11H,4-8,13H2,1-3H3
InChIKeyQEWDPBUMUNCCDJ-UHFFFAOYSA-N
XLogP0.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
CID 79847225
6-(2-methoxyethylsulfonyl)-2,2-dimethylcyclohexan-1-amine
CID 79848180
methyl 3-(2-aminocycloheptyl)sulfonylpropanoate
CID 64676542
methyl 2-(2-amino-3,3-dimethylcyclopentyl)sulfonylacetate
CID 79863132
2-(2-amino-3,3-dimethylcyclohexyl)sulfonyl-N-methylacetamide
CID 114232047
tert-butyl 2-(2-amino-3,3-dimethylcyclohexyl)sulfonylacetate
CID 116687561
methyl 3-(3-amino-2-methylcyclopentyl)sulfonylpropanoate
CID 64906112
5-(2-methoxyethylsulfonyl)-2,2-dimethylcyclopentan-1-amine
CID 79862204
methyl 3-(2-amino-5-ethylcyclohexyl)sulfonylpropanoate
CID 64676150
2,2-dimethyl-6-methylsulfonylcyclohexan-1-amine
CID 79847216
methyl 3-[2-(propylamino)cycloheptyl]sulfonylpropanoate
CID 64675556
methyl 3-[2-(aminomethyl)-5-ethylcyclohexyl]sulfonylpropanoate
CID 64697016

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate (CID 79848100) is methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)C1CCCC(C)(C)C1N.
What is the InChIKey of methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate?
The InChIKey is QEWDPBUMUNCCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-12(2)7-4-5-9(11(12)13)18(15,16)8-6-10(14)17-3/h9,11H,4-8,13H2,1-3H3.
What are the key properties of methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate?
methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate has a molecular weight of 277.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-3,3-dimethylcyclohexyl)sulfonylpropanoate is sourced from PubChem (CID 79848100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).