ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone

C26H35NO4S — CID 145439843

IUPACethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone
SMILESCCOC(=O)C(C)(C)Oc1c(C)cccc1C.CSc1ccc(C(=O)[C@@H]2CCNC2)cc1
InChIInChI=1S/C14H20O3.C12H15NOS/c1-6-16-13(15)14(4,5)17-12-10(2)8-7-9-11(12)3;1-15-11-4-2-9(3-5-11)12(14)10-6-7-13-8-10/h7-9H,6H2,1-5H3;2-5,10,13H,6-8H2,1H3/t;10-/m.1/s1
InChIKeyMVTWKNNPIZBXDP-RLGBJRSSSA-N
MW457.64 g/mol
LogP5.22
Rot. Bonds7

About ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone

ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone (PubChem CID 145439843) has the molecular formula C26H35NO4S and a molecular weight of 457.64 g/mol. Its IUPAC name is ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Nameethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone
PubChem CID145439843
Molecular FormulaC26H35NO4S
Molecular Weight457.64 g/mol
Exact Mass457.23
IUPAC Nameethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone
SMILESCCOC(=O)C(C)(C)Oc1c(C)cccc1C.CSc1ccc(C(=O)[C@@H]2CCNC2)cc1
InChIInChI=1S/C14H20O3.C12H15NOS/c1-6-16-13(15)14(4,5)17-12-10(2)8-7-9-11(12)3;1-15-11-4-2-9(3-5-11)12(14)10-6-7-13-8-10/h7-9H,6H2,1-5H3;2-5,10,13H,6-8H2,1H3/t;10-/m.1/s1
InChIKeyMVTWKNNPIZBXDP-RLGBJRSSSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone?
The IUPAC name of ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone (CID 145439843) is ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone.
What is the SMILES notation for ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone?
The canonical SMILES for ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone is CCOC(=O)C(C)(C)Oc1c(C)cccc1C.CSc1ccc(C(=O)[C@@H]2CCNC2)cc1.
What is the InChIKey of ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone?
The InChIKey is MVTWKNNPIZBXDP-RLGBJRSSSA-N. The full InChI is InChI=1S/C14H20O3.C12H15NOS/c1-6-16-13(15)14(4,5)17-12-10(2)8-7-9-11(12)3;1-15-11-4-2-9(3-5-11)12(14)10-6-7-13-8-10/h7-9H,6H2,1-5H3;2-5,10,13H,6-8H2,1H3/t;10-/m.1/s1.
What are the key properties of ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone?
ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone has a molecular weight of 457.64 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,6-dimethylphenoxy)-2-methylpropanoate;(4-methylsulfanylphenyl)-[(3R)-pyrrolidin-3-yl]methanone is sourced from PubChem (CID 145439843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).