methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate

C8H10FNO2 — CID 135178971

IUPACmethyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)C[C@@H]1C#N
InChIInChI=1S/C8H10FNO2/c1-12-8(11)7-3-6(9)2-5(7)4-10/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyXFXLEELJGQCZMV-FSDSQADBSA-N
MW171.17 g/mol
LogP1.05
Rot. Bonds1

About methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate

methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate (PubChem CID 135178971) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate
PubChem CID135178971
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Namemethyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](F)C[C@@H]1C#N
InChIInChI=1S/C8H10FNO2/c1-12-8(11)7-3-6(9)2-5(7)4-10/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1
InChIKeyXFXLEELJGQCZMV-FSDSQADBSA-N
XLogP1.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate (CID 135178971) is methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@H](F)C[C@@H]1C#N.
What is the InChIKey of methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate?
The InChIKey is XFXLEELJGQCZMV-FSDSQADBSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-12-8(11)7-3-6(9)2-5(7)4-10/h5-7H,2-3H2,1H3/t5-,6-,7-/m1/s1.
What are the key properties of methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate?
methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate has a molecular weight of 171.17 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R)-2-cyano-4-fluorocyclopentane-1-carboxylate is sourced from PubChem (CID 135178971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).