methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate

C14H17FN2O2 — CID 72565182

IUPACmethyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1CCN2NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O2/c1-19-13(18)14-8-11(14)6-7-17(14)16-9-10-2-4-12(15)5-3-10/h2-5,11,16H,6-9H2,1H3
InChIKeyKUBHAMDGDKFRDL-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.47
Rot. Bonds4

About methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate

methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 72565182) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID72565182
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Namemethyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1CCN2NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O2/c1-19-13(18)14-8-11(14)6-7-17(14)16-9-10-2-4-12(15)5-3-10/h2-5,11,16H,6-9H2,1H3
InChIKeyKUBHAMDGDKFRDL-UHFFFAOYSA-N
XLogP1.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate (CID 72565182) is methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)C12CC1CCN2NCc1ccc(F)cc1.
What is the InChIKey of methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is KUBHAMDGDKFRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-19-13(18)14-8-11(14)6-7-17(14)16-9-10-2-4-12(15)5-3-10/h2-5,11,16H,6-9H2,1H3.
What are the key properties of methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate?
methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 264.30 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-fluorophenyl)methylamino]-2-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 72565182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).