ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate

C21H23N3O3 — CID 3915396

IUPACethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c(C#N)ccn2-c2ccc(C)cc2)C1
InChIInChI=1S/C21H23N3O3/c1-3-27-21(26)17-5-4-11-23(14-17)20(25)19-16(13-22)10-12-24(19)18-8-6-15(2)7-9-18/h6-10,12,17H,3-5,11,14H2,1-2H3
InChIKeyOPLQNXLRZJKPKB-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.07
Rot. Bonds4

About ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate (PubChem CID 3915396) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
PubChem CID3915396
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Nameethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c(C#N)ccn2-c2ccc(C)cc2)C1
InChIInChI=1S/C21H23N3O3/c1-3-27-21(26)17-5-4-11-23(14-17)20(25)19-16(13-22)10-12-24(19)18-8-6-15(2)7-9-18/h6-10,12,17H,3-5,11,14H2,1-2H3
InChIKeyOPLQNXLRZJKPKB-UHFFFAOYSA-N
XLogP3.07
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate 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 1-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)benzoyl]piperidine-3-carboxylate
CID 168547656
ethyl 1-[3-cyano-1-(4-phenoxyphenyl)pyrrole-2-carbonyl]piperidine-4-carboxylate
CID 42750681
ethyl (3S)-1-(4-pyrrol-1-ylbenzoyl)piperidine-3-carboxylate
CID 51925940
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethyl 1-(6-oxo-1-phenylpyridine-3-carbonyl)piperidine-3-carboxylate
CID 91954923
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate (CID 3915396) is ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2c(C#N)ccn2-c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is OPLQNXLRZJKPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-3-27-21(26)17-5-4-11-23(14-17)20(25)19-16(13-22)10-12-24(19)18-8-6-15(2)7-9-18/h6-10,12,17H,3-5,11,14H2,1-2H3.
What are the key properties of ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-cyano-1-(4-methylphenyl)pyrrole-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 3915396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).