methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate

C13H23NO3 — CID 79623383

IUPACmethyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate
SMILESCOC(=O)C(C)(C)CN(C)C1CCC(=O)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,12(16)17-4)9-14(3)10-5-7-11(15)8-6-10/h10H,5-9H2,1-4H3
InChIKeyWKGQKDYJQGVSLV-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.63
Rot. Bonds4

About methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate

methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate (PubChem CID 79623383) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate
PubChem CID79623383
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate
SMILESCOC(=O)C(C)(C)CN(C)C1CCC(=O)CC1
InChIInChI=1S/C13H23NO3/c1-13(2,12(16)17-4)9-14(3)10-5-7-11(15)8-6-10/h10H,5-9H2,1-4H3
InChIKeyWKGQKDYJQGVSLV-UHFFFAOYSA-N
XLogP1.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate (CID 79623383) is methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate is COC(=O)C(C)(C)CN(C)C1CCC(=O)CC1.
What is the InChIKey of methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate?
The InChIKey is WKGQKDYJQGVSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,12(16)17-4)9-14(3)10-5-7-11(15)8-6-10/h10H,5-9H2,1-4H3.
What are the key properties of methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate?
methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate has a molecular weight of 241.33 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[methyl-(4-oxocyclohexyl)amino]propanoate is sourced from PubChem (CID 79623383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).