tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate

C12H19BrFNO2 — CID 171713534

IUPACtert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(F)(CBr)C2C1
InChIInChI=1S/C12H19BrFNO2/c1-11(2,3)17-10(16)15-5-8-4-12(14,7-13)9(8)6-15/h8-9H,4-7H2,1-3H3
InChIKeyDNZNECAUOWSAEZ-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate

tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 171713534) has the molecular formula C12H19BrFNO2 and a molecular weight of 308.19 g/mol. Its IUPAC name is tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID171713534
Molecular FormulaC12H19BrFNO2
Molecular Weight308.19 g/mol
Exact Mass307.06
IUPAC Nametert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(F)(CBr)C2C1
InChIInChI=1S/C12H19BrFNO2/c1-11(2,3)17-10(16)15-5-8-4-12(14,7-13)9(8)6-15/h8-9H,4-7H2,1-3H3
InChIKeyDNZNECAUOWSAEZ-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate (CID 171713534) is tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(F)(CBr)C2C1.
What is the InChIKey of tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is DNZNECAUOWSAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrFNO2/c1-11(2,3)17-10(16)15-5-8-4-12(14,7-13)9(8)6-15/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate?
tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 308.19 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(bromomethyl)-6-fluoro-3-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 171713534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).