methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

C14H19N3O3 — CID 6488349

IUPACmethyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2C)n1CC(=O)NC(C)C
InChIInChI=1S/C14H19N3O3/c1-9(2)15-13(18)8-17-10-5-6-16(3)11(10)7-12(17)14(19)20-4/h5-7,9H,8H2,1-4H3,(H,15,18)
InChIKeyRWTMXOCAILVLQV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.29
Rot. Bonds4

About methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate

methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 6488349) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID6488349
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namemethyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2C)n1CC(=O)NC(C)C
InChIInChI=1S/C14H19N3O3/c1-9(2)15-13(18)8-17-10-5-6-16(3)11(10)7-12(17)14(19)20-4/h5-7,9H,8H2,1-4H3,(H,15,18)
InChIKeyRWTMXOCAILVLQV-UHFFFAOYSA-N
XLogP1.29
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 6488349) is methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2C)n1CC(=O)NC(C)C.
What is the InChIKey of methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is RWTMXOCAILVLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-9(2)15-13(18)8-17-10-5-6-16(3)11(10)7-12(17)14(19)20-4/h5-7,9H,8H2,1-4H3,(H,15,18).
What are the key properties of methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6488349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).