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

C19H19FN2O4 — CID 1449830

IUPACmethyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC(C)C
InChIInChI=1S/C19H19FN2O4/c1-12(2)26-18(23)11-22-15-8-9-21(14-6-4-13(20)5-7-14)16(15)10-17(22)19(24)25-3/h4-10,12H,11H2,1-3H3
InChIKeyATVQNNXUJQWBNA-UHFFFAOYSA-N
MW358.37 g/mol
LogP3.31
Rot. Bonds5

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

methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449830) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449830
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Namemethyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC(C)C
InChIInChI=1S/C19H19FN2O4/c1-12(2)26-18(23)11-22-15-8-9-21(14-6-4-13(20)5-7-14)16(15)10-17(22)19(24)25-3/h4-10,12H,11H2,1-3H3
InChIKeyATVQNNXUJQWBNA-UHFFFAOYSA-N
XLogP3.31
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449830) is methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)OC(C)C.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is ATVQNNXUJQWBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-12(2)26-18(23)11-22-15-8-9-21(14-6-4-13(20)5-7-14)16(15)10-17(22)19(24)25-3/h4-10,12H,11H2,1-3H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 358.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4-(2-oxo-2-propan-2-yloxyethyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).