methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate

C13H22N2O3 — CID 113330804

IUPACmethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)CC1(CC#N)CC1
InChIInChI=1S/C13H22N2O3/c1-17-10-9-15(8-3-12(16)18-2)11-13(4-5-13)6-7-14/h3-6,8-11H2,1-2H3
InChIKeyHQYVJLJPLSOURR-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.19
Rot. Bonds9

About methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate

methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate (PubChem CID 113330804) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate
PubChem CID113330804
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)CC1(CC#N)CC1
InChIInChI=1S/C13H22N2O3/c1-17-10-9-15(8-3-12(16)18-2)11-13(4-5-13)6-7-14/h3-6,8-11H2,1-2H3
InChIKeyHQYVJLJPLSOURR-UHFFFAOYSA-N
XLogP1.19
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate (CID 113330804) is methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)CC1(CC#N)CC1.
What is the InChIKey of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is HQYVJLJPLSOURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-17-10-9-15(8-3-12(16)18-2)11-13(4-5-13)6-7-14/h3-6,8-11H2,1-2H3.
What are the key properties of methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 254.33 g/mol, XLogP of 1.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 113330804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).