2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate

C20H21BrF3NO5 — CID 171802924

IUPAC2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(F)cc(Br)c2F)C(=O)C2(F)CC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21BrF3NO5/c1-18(2,3)30-17(28)25-12-8-19(24,9-12)15(26)20(25,16(27)29-4)7-10-5-11(22)6-13(21)14(10)23/h5-6,12H,7-9H2,1-4H3
InChIKeyJPDXHRZPMWAXHR-UHFFFAOYSA-N
MW492.29 g/mol
LogP3.87
Rot. Bonds3

About 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate (PubChem CID 171802924) has the molecular formula C20H21BrF3NO5 and a molecular weight of 492.29 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate
PubChem CID171802924
Molecular FormulaC20H21BrF3NO5
Molecular Weight492.29 g/mol
Exact Mass491.06
IUPAC Name2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1(Cc2cc(F)cc(Br)c2F)C(=O)C2(F)CC(C2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21BrF3NO5/c1-18(2,3)30-17(28)25-12-8-19(24,9-12)15(26)20(25,16(27)29-4)7-10-5-11(22)6-13(21)14(10)23/h5-6,12H,7-9H2,1-4H3
InChIKeyJPDXHRZPMWAXHR-UHFFFAOYSA-N
XLogP3.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate (CID 171802924) is 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate is COC(=O)C1(Cc2cc(F)cc(Br)c2F)C(=O)C2(F)CC(C2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate?
The InChIKey is JPDXHRZPMWAXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3NO5/c1-18(2,3)30-17(28)25-12-8-19(24,9-12)15(26)20(25,16(27)29-4)7-10-5-11(22)6-13(21)14(10)23/h5-6,12H,7-9H2,1-4H3.
What are the key properties of 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate has a molecular weight of 492.29 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl 3-[(3-bromo-2,5-difluorophenyl)methyl]-5-fluoro-4-oxo-2-azabicyclo[3.1.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 171802924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).