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

C12H14N2O4 — CID 6488326

IUPACmethyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)Cn1c(C(=O)OC)cc2c1ccn2C
InChIInChI=1S/C12H14N2O4/c1-13-5-4-8-9(13)6-10(12(16)18-3)14(8)7-11(15)17-2/h4-6H,7H2,1-3H3
InChIKeyXATHDRFTLRPYRL-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.94
Rot. Bonds3

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

methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 6488326) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID6488326
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)Cn1c(C(=O)OC)cc2c1ccn2C
InChIInChI=1S/C12H14N2O4/c1-13-5-4-8-9(13)6-10(12(16)18-3)14(8)7-11(15)17-2/h4-6H,7H2,1-3H3
InChIKeyXATHDRFTLRPYRL-UHFFFAOYSA-N
XLogP0.94
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate (CID 6488326) is methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)Cn1c(C(=O)OC)cc2c1ccn2C.
What is the InChIKey of methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is XATHDRFTLRPYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-13-5-4-8-9(13)6-10(12(16)18-3)14(8)7-11(15)17-2/h4-6H,7H2,1-3H3.
What are the key properties of methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methoxy-2-oxoethyl)-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6488326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).