ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate

C11H20N2O2 — CID 63223074

IUPACethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
SMILESCCOC(=O)CC(C)N(C)C(C)CC#N
InChIInChI=1S/C11H20N2O2/c1-5-15-11(14)8-10(3)13(4)9(2)6-7-12/h9-10H,5-6,8H2,1-4H3
InChIKeyFXJZUPHXMJFWOE-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.56
Rot. Bonds6

About ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate

ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate (PubChem CID 63223074) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
PubChem CID63223074
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nameethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate
SMILESCCOC(=O)CC(C)N(C)C(C)CC#N
InChIInChI=1S/C11H20N2O2/c1-5-15-11(14)8-10(3)13(4)9(2)6-7-12/h9-10H,5-6,8H2,1-4H3
InChIKeyFXJZUPHXMJFWOE-UHFFFAOYSA-N
XLogP1.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
CID 83041447
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
CID 142309986
ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827
ethyl 3-[hydroxy(methyl)amino]butanoate
CID 131856293
tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
CID 66338517
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
ethyl 2-(azanylidyne(113C)methyl)acetate
CID 71316554
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl 4-[1-cyanopropan-2-yl(methyl)amino]-2,2-dimethyl-3-oxobutanoate
CID 113369733
3-[1-methoxypropan-2-yl(methyl)amino]butanenitrile
CID 61451257

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate?
The IUPAC name of ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate (CID 63223074) is ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate?
The canonical SMILES for ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate is CCOC(=O)CC(C)N(C)C(C)CC#N.
What is the InChIKey of ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate?
The InChIKey is FXJZUPHXMJFWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-5-15-11(14)8-10(3)13(4)9(2)6-7-12/h9-10H,5-6,8H2,1-4H3.
What are the key properties of ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate?
ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate has a molecular weight of 212.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-cyanopropan-2-yl(methyl)amino]butanoate is sourced from PubChem (CID 63223074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).