methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate

C12H19N3O3 — CID 60660413

IUPACmethyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCOC(=O)CN(C)CC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C12H19N3O3/c1-15(8-11(17)18-2)7-10(16)14-12(9-13)5-3-4-6-12/h3-8H2,1-2H3,(H,14,16)
InChIKeyMZAICMGIJWLINE-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.04
Rot. Bonds5

About methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate

methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate (PubChem CID 60660413) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate
PubChem CID60660413
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCOC(=O)CN(C)CC(=O)NC1(C#N)CCCC1
InChIInChI=1S/C12H19N3O3/c1-15(8-11(17)18-2)7-10(16)14-12(9-13)5-3-4-6-12/h3-8H2,1-2H3,(H,14,16)
InChIKeyMZAICMGIJWLINE-UHFFFAOYSA-N
XLogP0.04
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate (CID 60660413) is methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate is COC(=O)CN(C)CC(=O)NC1(C#N)CCCC1.
What is the InChIKey of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate?
The InChIKey is MZAICMGIJWLINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-15(8-11(17)18-2)7-10(16)14-12(9-13)5-3-4-6-12/h3-8H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate?
methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 253.30 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 60660413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).