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

C12H22N2O2 — CID 83041447

IUPACethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
SMILESCCCC(C(=O)OCC)N(C)C(C)CC#N
InChIInChI=1S/C12H22N2O2/c1-5-7-11(12(15)16-6-2)14(4)10(3)8-9-13/h10-11H,5-8H2,1-4H3
InChIKeySPTAGSNORXXUKR-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.95
Rot. Bonds7

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

ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate (PubChem CID 83041447) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
PubChem CID83041447
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate
SMILESCCCC(C(=O)OCC)N(C)C(C)CC#N
InChIInChI=1S/C12H22N2O2/c1-5-7-11(12(15)16-6-2)14(4)10(3)8-9-13/h10-11H,5-8H2,1-4H3
InChIKeySPTAGSNORXXUKR-UHFFFAOYSA-N
XLogP1.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate 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-[1-cyanopropan-2-yl(methyl)amino]butanoate
CID 63223074
ethyl 2-[2-cyanoethyl(methyl)amino]pentanoate
CID 79974219
ethyl 2-[cyanomethyl(propyl)amino]pentanoate
CID 83040932
ethyl 2-[methyl(1-methylsulfanylbutan-2-yl)amino]pentanoate
CID 112661499
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
ethyl 2-[cyanomethyl(methyl)amino]butanoate
CID 64660730
ethyl 2-[methyl(propan-2-yl)amino]butanoate
CID 64660850
ethyl 2-[cyanomethyl(cyclopentyl)amino]pentanoate
CID 83040934
ethyl 2-[bis(cyanomethyl)amino]butanoate
CID 64661054
tert-butyl 2-[1-cyanopropan-2-yl(methyl)amino]propanoate
CID 66338517
ethyl 3-[[(2S)-1-cyanopropan-2-yl]-hydroxyamino]propanoate
CID 142309986
ethyl 2-[2-cyanoethyl(propan-2-yl)amino]butanoate
CID 64660525

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate?
The IUPAC name of ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate (CID 83041447) is ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate.
What is the SMILES notation for ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate?
The canonical SMILES for ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate is CCCC(C(=O)OCC)N(C)C(C)CC#N.
What is the InChIKey of ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate?
The InChIKey is SPTAGSNORXXUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-5-7-11(12(15)16-6-2)14(4)10(3)8-9-13/h10-11H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate?
ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate has a molecular weight of 226.32 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-cyanopropan-2-yl(methyl)amino]pentanoate is sourced from PubChem (CID 83041447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).