tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate

C20H25FN2O4 — CID 159600952

IUPACtert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate
SMILESCC(C)(C)OC(=O)CC/C(=C/F)COc1ccc2c(n1)CN(C1CC1)C2=O
InChIInChI=1S/C20H25FN2O4/c1-20(2,3)27-18(24)9-4-13(10-21)12-26-17-8-7-15-16(22-17)11-23(19(15)25)14-5-6-14/h7-8,10,14H,4-6,9,11-12H2,1-3H3/b13-10-
InChIKeyVGRXSFZLGJVXBC-RAXLEYEMSA-N
MW376.43 g/mol
LogP3.55
Rot. Bonds7

About tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate

tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate (PubChem CID 159600952) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate
PubChem CID159600952
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Nametert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate
SMILESCC(C)(C)OC(=O)CC/C(=C/F)COc1ccc2c(n1)CN(C1CC1)C2=O
InChIInChI=1S/C20H25FN2O4/c1-20(2,3)27-18(24)9-4-13(10-21)12-26-17-8-7-15-16(22-17)11-23(19(15)25)14-5-6-14/h7-8,10,14H,4-6,9,11-12H2,1-3H3/b13-10-
InChIKeyVGRXSFZLGJVXBC-RAXLEYEMSA-N
XLogP3.55
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate?
The IUPAC name of tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate (CID 159600952) is tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate.
What is the SMILES notation for tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate?
The canonical SMILES for tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate is CC(C)(C)OC(=O)CC/C(=C/F)COc1ccc2c(n1)CN(C1CC1)C2=O.
What is the InChIKey of tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate?
The InChIKey is VGRXSFZLGJVXBC-RAXLEYEMSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-20(2,3)27-18(24)9-4-13(10-21)12-26-17-8-7-15-16(22-17)11-23(19(15)25)14-5-6-14/h7-8,10,14H,4-6,9,11-12H2,1-3H3/b13-10-.
What are the key properties of tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate?
tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate has a molecular weight of 376.43 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-4-[(6-cyclopropyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)oxymethyl]-5-fluoropent-4-enoate is sourced from PubChem (CID 159600952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).