ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

C19H27N3O3 — CID 3229405

IUPACethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1C(C)CCCC1C
InChIInChI=1S/C19H27N3O3/c1-5-25-19(24)17-11-16-15(9-10-20(16)4)21(17)12-18(23)22-13(2)7-6-8-14(22)3/h9-11,13-14H,5-8,12H2,1-4H3
InChIKeyAOZWUJUIOGRPFN-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 3229405) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID3229405
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1C(C)CCCC1C
InChIInChI=1S/C19H27N3O3/c1-5-25-19(24)17-11-16-15(9-10-20(16)4)21(17)12-18(23)22-13(2)7-6-8-14(22)3/h9-11,13-14H,5-8,12H2,1-4H3
InChIKeyAOZWUJUIOGRPFN-UHFFFAOYSA-N
XLogP2.95
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 3229405) is ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N1C(C)CCCC1C.
What is the InChIKey of ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is AOZWUJUIOGRPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-5-25-19(24)17-11-16-15(9-10-20(16)4)21(17)12-18(23)22-13(2)7-6-8-14(22)3/h9-11,13-14H,5-8,12H2,1-4H3.
What are the key properties of ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3229405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).