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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Related Compounds

ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
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CID 155893125
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CID 11378554
ethyl 2-bromo-2-fluorocyclopropane-1-carboxylate
CID 22371314
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
ethyl 2,2-difluorocyclobutane-1-carboxylate
CID 130638255
ethyl (1S)-2,2-dicarbonochloridoylcyclopropane-1-carboxylate
CID 129386310
ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
trans-ethyl (1R,3R)-3-[(2R)-3,3-dimethyloxiran-2-yl]-2,2-dimethylcyclopropane-1-carboxylate
CID 134865011
ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
CID 130272602
ethyl (1S,3R,4S)-4-amino-3-fluorocyclohexane-1-carboxylate
CID 172915911
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391

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).