diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate

C12H18FNO4 — CID 123399551

IUPACdiethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1CC(F)C2C(C(=O)OCC)C12N
InChIInChI=1S/C12H18FNO4/c1-3-17-10(15)6-5-7(13)8-9(12(6,8)14)11(16)18-4-2/h6-9H,3-5,14H2,1-2H3
InChIKeyBMMFGFMQLLWDSU-UHFFFAOYSA-N
MW259.28 g/mol
LogP0.41
Rot. Bonds4

About diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 123399551) has the molecular formula C12H18FNO4 and a molecular weight of 259.28 g/mol. Its IUPAC name is diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID123399551
Molecular FormulaC12H18FNO4
Molecular Weight259.28 g/mol
Exact Mass259.12
IUPAC Namediethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)C1CC(F)C2C(C(=O)OCC)C12N
InChIInChI=1S/C12H18FNO4/c1-3-17-10(15)6-5-7(13)8-9(12(6,8)14)11(16)18-4-2/h6-9H,3-5,14H2,1-2H3
InChIKeyBMMFGFMQLLWDSU-UHFFFAOYSA-N
XLogP0.41
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 123399551) is diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)C1CC(F)C2C(C(=O)OCC)C12N.
What is the InChIKey of diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is BMMFGFMQLLWDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO4/c1-3-17-10(15)6-5-7(13)8-9(12(6,8)14)11(16)18-4-2/h6-9H,3-5,14H2,1-2H3.
What are the key properties of diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 259.28 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 123399551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).