2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C13H18FNO4 — CID 166560957

IUPAC2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@@H]([C@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO4/c1-13(2,3)19-12(17)15-8-6-5-7(9(8)14)10(15)11(16)18-4/h5-10H,1-4H3/t7-,8+,9+,10+/m1/s1
InChIKeyBNRKZIZSUOCSIR-KATARQTJSA-N
MW271.29 g/mol
LogP1.67
Rot. Bonds1

About 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 166560957) has the molecular formula C13H18FNO4 and a molecular weight of 271.29 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID166560957
Molecular FormulaC13H18FNO4
Molecular Weight271.29 g/mol
Exact Mass271.12
IUPAC Name2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C=C[C@@H]([C@H]2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO4/c1-13(2,3)19-12(17)15-8-6-5-7(9(8)14)10(15)11(16)18-4/h5-10H,1-4H3/t7-,8+,9+,10+/m1/s1
InChIKeyBNRKZIZSUOCSIR-KATARQTJSA-N
XLogP1.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 166560957) is 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@@H]2C=C[C@@H]([C@H]2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BNRKZIZSUOCSIR-KATARQTJSA-N. The full InChI is InChI=1S/C13H18FNO4/c1-13(2,3)19-12(17)15-8-6-5-7(9(8)14)10(15)11(16)18-4/h5-10H,1-4H3/t7-,8+,9+,10+/m1/s1.
What are the key properties of 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 271.29 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (1S,3S,4S,7S)-7-fluoro-2-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 166560957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).