methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate

C17H18N2O2 — CID 3524598

IUPACmethyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
SMILESCOC(=O)CC(c1ccc(C#N)cc1)n1c(C)ccc1C
InChIInChI=1S/C17H18N2O2/c1-12-4-5-13(2)19(12)16(10-17(20)21-3)15-8-6-14(11-18)7-9-15/h4-9,16H,10H2,1-3H3
InChIKeyCTZRSGIAWZSOSQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.13
Rot. Bonds4

About methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate

methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate (PubChem CID 3524598) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
PubChem CID3524598
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namemethyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
SMILESCOC(=O)CC(c1ccc(C#N)cc1)n1c(C)ccc1C
InChIInChI=1S/C17H18N2O2/c1-12-4-5-13(2)19(12)16(10-17(20)21-3)15-8-6-14(11-18)7-9-15/h4-9,16H,10H2,1-3H3
InChIKeyCTZRSGIAWZSOSQ-UHFFFAOYSA-N
XLogP3.13
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_N(1)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464
ethyl 3-(4-aminophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate
CID 3822568
methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate
CID 57119226
methyl 2-(4-cyanophenyl)sulfanylacetate
CID 43409182
methyl (2R)-2-amino-2-(4-cyanophenyl)acetate
CID 58916884
methyl (3S)-3-[(4-cyanobenzoyl)amino]-4-iodobutanoate
CID 25140798
methyl 5-[4-cyano-N-(3-methoxypropyl)anilino]-3-methyl-5-oxopentanoate
CID 86729727
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
methyl 3-amino-3-(3-cyanophenyl)propanoate
CID 163277397
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
CID 12986288
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
CID 103240179
methyl 3-(4-cyano-2-methylphenyl)sulfanylpropanoate
CID 55026326

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
The IUPAC name of methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate (CID 3524598) is methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
The canonical SMILES for methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate is COC(=O)CC(c1ccc(C#N)cc1)n1c(C)ccc1C.
What is the InChIKey of methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
The InChIKey is CTZRSGIAWZSOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-4-5-13(2)19(12)16(10-17(20)21-3)15-8-6-14(11-18)7-9-15/h4-9,16H,10H2,1-3H3.
What are the key properties of methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate?
methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate has a molecular weight of 282.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanoate is sourced from PubChem (CID 3524598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).