ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate

C18H30N2O5 — CID 53243400

IUPACethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)N(C)C)c(C)n(CC(OCC)OCC)c1C
InChIInChI=1S/C18H30N2O5/c1-8-23-14(24-9-2)11-20-12(4)15(17(21)19(6)7)16(13(20)5)18(22)25-10-3/h14H,8-11H2,1-7H3
InChIKeyDIPLOSIRDLLBGJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.38
Rot. Bonds9

About ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 53243400) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate
PubChem CID53243400
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nameethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C(=O)N(C)C)c(C)n(CC(OCC)OCC)c1C
InChIInChI=1S/C18H30N2O5/c1-8-23-14(24-9-2)11-20-12(4)15(17(21)19(6)7)16(13(20)5)18(22)25-10-3/h14H,8-11H2,1-7H3
InChIKeyDIPLOSIRDLLBGJ-UHFFFAOYSA-N
XLogP2.38
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate (CID 53243400) is ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1c(C(=O)N(C)C)c(C)n(CC(OCC)OCC)c1C.
What is the InChIKey of ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is DIPLOSIRDLLBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-8-23-14(24-9-2)11-20-12(4)15(17(21)19(6)7)16(13(20)5)18(22)25-10-3/h14H,8-11H2,1-7H3.
What are the key properties of ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,2-diethoxyethyl)-4-(dimethylcarbamoyl)-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 53243400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).