ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate

C10H13FN2O2 — CID 130272602

IUPACethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(C#N)[C@@H]21
InChIInChI=1S/C10H13FN2O2/c1-2-15-9(14)7-5-3-6(11)10(13,4-12)8(5)7/h5-8H,2-3,13H2,1H3/t5-,6-,7-,8-,10-/m0/s1
InChIKeyUZYBCBKGDOCBMC-RPLNLOMXSA-N
MW212.22 g/mol
LogP0.37
Rot. Bonds2

About ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate

ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 130272602) has the molecular formula C10H13FN2O2 and a molecular weight of 212.22 g/mol. Its IUPAC name is ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID130272602
Molecular FormulaC10H13FN2O2
Molecular Weight212.22 g/mol
Exact Mass212.10
IUPAC Nameethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(C#N)[C@@H]21
InChIInChI=1S/C10H13FN2O2/c1-2-15-9(14)7-5-3-6(11)10(13,4-12)8(5)7/h5-8H,2-3,13H2,1H3/t5-,6-,7-,8-,10-/m0/s1
InChIKeyUZYBCBKGDOCBMC-RPLNLOMXSA-N
XLogP0.37
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Related Compounds

ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl 1-amino-4-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 123399551
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
ethyl (1R)-1,1a,1b,5a,6,6a-hexahydrocyclopropa[a]indene-1-carboxylate
CID 91001047

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate (CID 130272602) is ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2C[C@H](F)[C@@](N)(C#N)[C@@H]21.
What is the InChIKey of ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is UZYBCBKGDOCBMC-RPLNLOMXSA-N. The full InChI is InChI=1S/C10H13FN2O2/c1-2-15-9(14)7-5-3-6(11)10(13,4-12)8(5)7/h5-8H,2-3,13H2,1H3/t5-,6-,7-,8-,10-/m0/s1.
What are the key properties of ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate?
ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 212.22 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,5R,6S)-2-amino-2-cyano-3-fluorobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 130272602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).