trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate

C7H8FNO2 — CID 134845665

IUPACtrans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@@H]1C#N
InChIInChI=1S/C7H8FNO2/c1-2-11-6(10)7(8)3-5(7)4-9/h5H,2-3H2,1H3/t5-,7+/m1/s1
InChIKeyCHUCRNJNIBSRAE-VDTYLAMSSA-N
MW157.14 g/mol
LogP0.80
Rot. Bonds2

About trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate

trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate (PubChem CID 134845665) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
PubChem CID134845665
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Nametrans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)C[C@@H]1C#N
InChIInChI=1S/C7H8FNO2/c1-2-11-6(10)7(8)3-5(7)4-9/h5H,2-3H2,1H3/t5-,7+/m1/s1
InChIKeyCHUCRNJNIBSRAE-VDTYLAMSSA-N
XLogP0.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate (CID 134845665) is trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate is CCOC(=O)[C@]1(F)C[C@@H]1C#N.
What is the InChIKey of trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate?
The InChIKey is CHUCRNJNIBSRAE-VDTYLAMSSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-2-11-6(10)7(8)3-5(7)4-9/h5H,2-3H2,1H3/t5-,7+/m1/s1.
What are the key properties of trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate?
trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate has a molecular weight of 157.14 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2R)-2-cyano-1-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 134845665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).