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

C14H19N3O3 — CID 1438838

IUPACethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(C)C
InChIInChI=1S/C14H19N3O3/c1-5-20-14(19)12-8-11-10(6-7-16(11)4)17(12)9-13(18)15(2)3/h6-8H,5,9H2,1-4H3
InChIKeyBJVMXXNZRUEMMJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.24
Rot. Bonds4

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

ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438838) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1438838
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(C)C
InChIInChI=1S/C14H19N3O3/c1-5-20-14(19)12-8-11-10(6-7-16(11)4)17(12)9-13(18)15(2)3/h6-8H,5,9H2,1-4H3
InChIKeyBJVMXXNZRUEMMJ-UHFFFAOYSA-N
XLogP1.24
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1438838) is ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2c(ccn2C)n1CC(=O)N(C)C.
What is the InChIKey of ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is BJVMXXNZRUEMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-5-20-14(19)12-8-11-10(6-7-16(11)4)17(12)9-13(18)15(2)3/h6-8H,5,9H2,1-4H3.
What are the key properties of ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).