methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate

C15H25N3O3 — CID 60971182

IUPACmethyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C15H25N3O3/c1-12(14(20)21-3)9-18(2)10-13(19)17-15(11-16)7-5-4-6-8-15/h12H,4-10H2,1-3H3,(H,17,19)
InChIKeyJVYZAZAAYOLROB-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.07
Rot. Bonds6

About methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate

methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate (PubChem CID 60971182) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
PubChem CID60971182
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Namemethyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C15H25N3O3/c1-12(14(20)21-3)9-18(2)10-13(19)17-15(11-16)7-5-4-6-8-15/h12H,4-10H2,1-3H3,(H,17,19)
InChIKeyJVYZAZAAYOLROB-UHFFFAOYSA-N
XLogP1.07
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate (CID 60971182) is methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)CC(=O)NC1(C#N)CCCCC1.
What is the InChIKey of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The InChIKey is JVYZAZAAYOLROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-12(14(20)21-3)9-18(2)10-13(19)17-15(11-16)7-5-4-6-8-15/h12H,4-10H2,1-3H3,(H,17,19).
What are the key properties of methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate has a molecular weight of 295.38 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 60971182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).