methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate

C13H15N3O4 — CID 63880461

IUPACmethyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H15N3O4/c1-19-12(17)8-16(9-13(18)20-2)7-10-3-4-15-11(5-10)6-14/h3-5H,7-9H2,1-2H3
InChIKeyKSDOIHZORPSDTO-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.10
Rot. Bonds6

About methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 63880461) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID63880461
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namemethyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)Cc1ccnc(C#N)c1
InChIInChI=1S/C13H15N3O4/c1-19-12(17)8-16(9-13(18)20-2)7-10-3-4-15-11(5-10)6-14/h3-5H,7-9H2,1-2H3
InChIKeyKSDOIHZORPSDTO-UHFFFAOYSA-N
XLogP0.10
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 63880461) is methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)Cc1ccnc(C#N)c1.
What is the InChIKey of methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is KSDOIHZORPSDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-19-12(17)8-16(9-13(18)20-2)7-10-3-4-15-11(5-10)6-14/h3-5H,7-9H2,1-2H3.
What are the key properties of methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 277.28 g/mol, XLogP of 0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyano-4-pyridinyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 63880461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).