ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate

C18H28N2O3 — CID 5103653

IUPACethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CC(C)CC(C)C2)c(C)n1C
InChIInChI=1S/C18H28N2O3/c1-7-23-18(22)16-13(4)15(14(5)19(16)6)17(21)20-9-11(2)8-12(3)10-20/h11-12H,7-10H2,1-6H3
InChIKeyWYNUQNKXZSWVAG-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.94
Rot. Bonds3

About ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 5103653) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID5103653
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Nameethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CC(C)CC(C)C2)c(C)n1C
InChIInChI=1S/C18H28N2O3/c1-7-23-18(22)16-13(4)15(14(5)19(16)6)17(21)20-9-11(2)8-12(3)10-20/h11-12H,7-10H2,1-6H3
InChIKeyWYNUQNKXZSWVAG-UHFFFAOYSA-N
XLogP2.94
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate (CID 5103653) is ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CC(C)CC(C)C2)c(C)n1C.
What is the InChIKey of ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is WYNUQNKXZSWVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-7-23-18(22)16-13(4)15(14(5)19(16)6)17(21)20-9-11(2)8-12(3)10-20/h11-12H,7-10H2,1-6H3.
What are the key properties of ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 320.43 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 5103653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).