ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate

C12H16N2O2 — CID 58382719

IUPACethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate
SMILESCCOC(=O)C(CC)(CC#N)n1cccc1
InChIInChI=1S/C12H16N2O2/c1-3-12(7-8-13,11(15)16-4-2)14-9-5-6-10-14/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyNKVQFGKTCPFAII-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.07
Rot. Bonds5

About ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate

ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate (PubChem CID 58382719) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate
PubChem CID58382719
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate
SMILESCCOC(=O)C(CC)(CC#N)n1cccc1
InChIInChI=1S/C12H16N2O2/c1-3-12(7-8-13,11(15)16-4-2)14-9-5-6-10-14/h5-6,9-10H,3-4,7H2,1-2H3
InChIKeyNKVQFGKTCPFAII-UHFFFAOYSA-N
XLogP2.07
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate 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 (2S)-2-(cyanomethyl)-2-methylbutanoate
CID 155818706
2-ethyl-2-pyrrol-1-ylbutanoic acid
CID 79807107
ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate
CID 14005041
ethyl 4-cyano-2,2-diethylbutanoate
CID 88821500
ethyl 3-cyano-2-methyl-2-(3-methylphenyl)propanoate
CID 117049503
ethyl 2-cyano-3-fluoro-2-hydroxy-3-methylpentanoate
CID 15648554
ethyl 3-cyano-2-(4-cyanophenyl)-2-methylpropanoate
CID 117049504
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257
ethyl 2,2-dibromobutanoate
CID 11265786
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl (2S)-2-amino-2-(trifluoromethyl)butanoate
CID 10821843

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate?
The IUPAC name of ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate (CID 58382719) is ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate.
What is the SMILES notation for ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate?
The canonical SMILES for ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate is CCOC(=O)C(CC)(CC#N)n1cccc1.
What is the InChIKey of ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate?
The InChIKey is NKVQFGKTCPFAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-12(7-8-13,11(15)16-4-2)14-9-5-6-10-14/h5-6,9-10H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate?
ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate has a molecular weight of 220.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate is sourced from PubChem (CID 58382719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).