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

C12H19N3O3 — CID 60660364

IUPACmethyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCOC(=O)CN(C)CC(=O)NC(C)(C#N)C1CC1
InChIInChI=1S/C12H19N3O3/c1-12(8-13,9-4-5-9)14-10(16)6-15(2)7-11(17)18-3/h9H,4-7H2,1-3H3,(H,14,16)
InChIKeyRGNZNMWPCFPGBM-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.10
Rot. Bonds6

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

methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate (PubChem CID 60660364) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate
PubChem CID60660364
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate
SMILESCOC(=O)CN(C)CC(=O)NC(C)(C#N)C1CC1
InChIInChI=1S/C12H19N3O3/c1-12(8-13,9-4-5-9)14-10(16)6-15(2)7-11(17)18-3/h9H,4-7H2,1-3H3,(H,14,16)
InChIKeyRGNZNMWPCFPGBM-UHFFFAOYSA-N
XLogP-0.10
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 8160239
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CID 8160341
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CID 8160342
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CID 8160345
CID 8160345
CID 8160346
CID 8160346
CID 8767429
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CID 8767432
CID 8767432

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate (CID 60660364) is methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate is COC(=O)CN(C)CC(=O)NC(C)(C#N)C1CC1.
What is the InChIKey of methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate?
The InChIKey is RGNZNMWPCFPGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-12(8-13,9-4-5-9)14-10(16)6-15(2)7-11(17)18-3/h9H,4-7H2,1-3H3,(H,14,16).
What are the key properties of methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate?
methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 253.30 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1-cyano-1-cyclopropylethyl)amino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 60660364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).