methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

C20H21FN2O3 — CID 1449828

IUPACmethyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)C(C)(C)C
InChIInChI=1S/C20H21FN2O3/c1-20(2,3)18(24)12-23-15-9-10-22(14-7-5-13(21)6-8-14)16(15)11-17(23)19(25)26-4/h5-11H,12H2,1-4H3
InChIKeyPQLWJUMPPYCXAO-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.97
Rot. Bonds4

About methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate

methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (PubChem CID 1449828) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
PubChem CID1449828
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namemethyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)C(C)(C)C
InChIInChI=1S/C20H21FN2O3/c1-20(2,3)18(24)12-23-15-9-10-22(14-7-5-13(21)6-8-14)16(15)11-17(23)19(25)26-4/h5-11H,12H2,1-4H3
InChIKeyPQLWJUMPPYCXAO-UHFFFAOYSA-N
XLogP3.97
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate (CID 1449828) is methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2c(ccn2-c2ccc(F)cc2)n1CC(=O)C(C)(C)C.
What is the InChIKey of methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
The InChIKey is PQLWJUMPPYCXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-20(2,3)18(24)12-23-15-9-10-22(14-7-5-13(21)6-8-14)16(15)11-17(23)19(25)26-4/h5-11H,12H2,1-4H3.
What are the key properties of methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate?
methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 356.40 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethyl-2-oxobutyl)-1-(4-fluorophenyl)pyrrolo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1449828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).