ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

C17H23N3O3 — CID 43954241

IUPACethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)N(C)CCC#N)c(C)c1C(=O)OCC
InChIInChI=1S/C17H23N3O3/c1-6-10-20-13(4)14(16(21)19(5)11-8-9-18)12(3)15(20)17(22)23-7-2/h6H,1,7-8,10-11H2,2-5H3
InChIKeyLUBWAHYXGYPELE-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.45
Rot. Bonds7

About ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate

ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (PubChem CID 43954241) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
PubChem CID43954241
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate
SMILESC=CCn1c(C)c(C(=O)N(C)CCC#N)c(C)c1C(=O)OCC
InChIInChI=1S/C17H23N3O3/c1-6-10-20-13(4)14(16(21)19(5)11-8-9-18)12(3)15(20)17(22)23-7-2/h6H,1,7-8,10-11H2,2-5H3
InChIKeyLUBWAHYXGYPELE-UHFFFAOYSA-N
XLogP2.45
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate (CID 43954241) is ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is C=CCn1c(C)c(C(=O)N(C)CCC#N)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
The InChIKey is LUBWAHYXGYPELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-6-10-20-13(4)14(16(21)19(5)11-8-9-18)12(3)15(20)17(22)23-7-2/h6H,1,7-8,10-11H2,2-5H3.
What are the key properties of ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate?
ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-cyanoethyl(methyl)carbamoyl]-3,5-dimethyl-1-prop-2-enylpyrrole-2-carboxylate is sourced from PubChem (CID 43954241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).