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

C14H23N3O3 — CID 60966127

IUPACmethyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)NC(C)(C#N)C1CC1
InChIInChI=1S/C14H23N3O3/c1-10(13(19)20-4)7-17(3)8-12(18)16-14(2,9-15)11-5-6-11/h10-11H,5-8H2,1-4H3,(H,16,18)
InChIKeySZIHSSLIBACDNA-UHFFFAOYSA-N
MW281.36 g/mol
LogP0.54
Rot. Bonds7

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

methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate (PubChem CID 60966127) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
PubChem CID60966127
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Namemethyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CC(=O)NC(C)(C#N)C1CC1
InChIInChI=1S/C14H23N3O3/c1-10(13(19)20-4)7-17(3)8-12(18)16-14(2,9-15)11-5-6-11/h10-11H,5-8H2,1-4H3,(H,16,18)
InChIKeySZIHSSLIBACDNA-UHFFFAOYSA-N
XLogP0.54
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.54
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-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate (CID 60966127) is methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)CC(=O)NC(C)(C#N)C1CC1.
What is the InChIKey of methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
The InChIKey is SZIHSSLIBACDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-10(13(19)20-4)7-17(3)8-12(18)16-14(2,9-15)11-5-6-11/h10-11H,5-8H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate?
methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate has a molecular weight of 281.36 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoate is sourced from PubChem (CID 60966127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).