tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one

C40H51BrF2N4O8 — CID 157367284

IUPACtert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCC(C)(C)OC(=O)CC/C(=C\F)CBr.CC(C)(C)OC(=O)CC/C(=C\F)COc1cnc2c(c1)CN(C1CC1)C2=O.O=C1c2ncc(O)cc2CN1C1CC1
InChIInChI=1S/C20H25FN2O4.C10H16BrFO2.C10H10N2O2/c1-20(2,3)27-17(24)7-4-13(9-21)12-26-16-8-14-11-23(15-5-6-15)19(25)18(14)22-10-16;1-10(2,3)14-9(13)5-4-8(6-11)7-12;13-8-3-6-5-12(7-1-2-7)10(14)9(6)11-4-8/h8-10,15H,4-7,11-12H2,1-3H3;7H,4-6H2,1-3H3;3-4,7,13H,1-2,5H2/b13-9+;8-7+;
InChIKeyBJIKLOMSJWZBTD-XTLJFXKXSA-N
MW833.77 g/mol
LogP7.82
Rot. Bonds12

About tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one

tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 157367284) has the molecular formula C40H51BrF2N4O8 and a molecular weight of 833.77 g/mol. Its IUPAC name is tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Nametert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID157367284
Molecular FormulaC40H51BrF2N4O8
Molecular Weight833.77 g/mol
Exact Mass832.29
IUPAC Nametert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCC(C)(C)OC(=O)CC/C(=C\F)CBr.CC(C)(C)OC(=O)CC/C(=C\F)COc1cnc2c(c1)CN(C1CC1)C2=O.O=C1c2ncc(O)cc2CN1C1CC1
InChIInChI=1S/C20H25FN2O4.C10H16BrFO2.C10H10N2O2/c1-20(2,3)27-17(24)7-4-13(9-21)12-26-16-8-14-11-23(15-5-6-15)19(25)18(14)22-10-16;1-10(2,3)14-9(13)5-4-8(6-11)7-12;13-8-3-6-5-12(7-1-2-7)10(14)9(6)11-4-8/h8-10,15H,4-7,11-12H2,1-3H3;7H,4-6H2,1-3H3;3-4,7,13H,1-2,5H2/b13-9+;8-7+;
InChIKeyBJIKLOMSJWZBTD-XTLJFXKXSA-N
XLogP7.82
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.77
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one (CID 157367284) is tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one is CC(C)(C)OC(=O)CC/C(=C\F)CBr.CC(C)(C)OC(=O)CC/C(=C\F)COc1cnc2c(c1)CN(C1CC1)C2=O.O=C1c2ncc(O)cc2CN1C1CC1.
What is the InChIKey of tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is BJIKLOMSJWZBTD-XTLJFXKXSA-N. The full InChI is InChI=1S/C20H25FN2O4.C10H16BrFO2.C10H10N2O2/c1-20(2,3)27-17(24)7-4-13(9-21)12-26-16-8-14-11-23(15-5-6-15)19(25)18(14)22-10-16;1-10(2,3)14-9(13)5-4-8(6-11)7-12;13-8-3-6-5-12(7-1-2-7)10(14)9(6)11-4-8/h8-10,15H,4-7,11-12H2,1-3H3;7H,4-6H2,1-3H3;3-4,7,13H,1-2,5H2/b13-9+;8-7+;.
What are the key properties of tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one?
tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 833.77 g/mol, XLogP of 7.82, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 157367284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).