tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate

C22H23FN4O6 — CID 169329740

IUPACtert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)C1
InChIInChI=1S/C22H23FN4O6/c1-22(2,3)33-21(31)26-7-6-12(10-26)32-15-5-4-11(23)8-14(15)27-16(28)9-13-17(18(27)24)20(30)25-19(13)29/h4-5,8-9,12H,6-7,10,24H2,1-3H3,(H,25,29,30)
InChIKeyMMSFXPJMGKKWEH-UHFFFAOYSA-N
MW458.45 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate (PubChem CID 169329740) has the molecular formula C22H23FN4O6 and a molecular weight of 458.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate
PubChem CID169329740
Molecular FormulaC22H23FN4O6
Molecular Weight458.45 g/mol
Exact Mass458.16
IUPAC Nametert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)C1
InChIInChI=1S/C22H23FN4O6/c1-22(2,3)33-21(31)26-7-6-12(10-26)32-15-5-4-11(23)8-14(15)27-16(28)9-13-17(18(27)24)20(30)25-19(13)29/h4-5,8-9,12H,6-7,10,24H2,1-3H3,(H,25,29,30)
InChIKeyMMSFXPJMGKKWEH-UHFFFAOYSA-N
XLogP1.83
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate (CID 169329740) is tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2-n2c(N)c3c(cc2=O)C(=O)NC3=O)C1.
What is the InChIKey of tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate?
The InChIKey is MMSFXPJMGKKWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O6/c1-22(2,3)33-21(31)26-7-6-12(10-26)32-15-5-4-11(23)8-14(15)27-16(28)9-13-17(18(27)24)20(30)25-19(13)29/h4-5,8-9,12H,6-7,10,24H2,1-3H3,(H,25,29,30).
What are the key properties of tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate has a molecular weight of 458.45 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluorophenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169329740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).