tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H21FN2O2 — CID 171410259

IUPACtert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILES[C-]#[N+]C1(c2ccccc2F)C2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C18H21FN2O2/c1-17(2,3)23-16(22)21-10-9-12-14(11-21)18(12,20-4)13-7-5-6-8-15(13)19/h5-8,12,14H,9-11H2,1-3H3
InChIKeyKAUGWHHZULWZQC-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 171410259) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID171410259
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Nametert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILES[C-]#[N+]C1(c2ccccc2F)C2CCN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C18H21FN2O2/c1-17(2,3)23-16(22)21-10-9-12-14(11-21)18(12,20-4)13-7-5-6-8-15(13)19/h5-8,12,14H,9-11H2,1-3H3
InChIKeyKAUGWHHZULWZQC-UHFFFAOYSA-N
XLogP3.83
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 171410259) is tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate is [C-]#[N+]C1(c2ccccc2F)C2CCN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is KAUGWHHZULWZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-17(2,3)23-16(22)21-10-9-12-14(11-21)18(12,20-4)13-7-5-6-8-15(13)19/h5-8,12,14H,9-11H2,1-3H3.
What are the key properties of tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 171410259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).