methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate

C8H11FN2O2 — CID 170092425

IUPACmethyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](F)CN1C#N
InChIInChI=1S/C8H11FN2O2/c1-13-8(12)3-7-2-6(9)4-11(7)5-10/h6-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyLNKUNHFIMADCPG-BQBZGAKWSA-N
MW186.19 g/mol
LogP0.44
Rot. Bonds2

About methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate

methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate (PubChem CID 170092425) has the molecular formula C8H11FN2O2 and a molecular weight of 186.19 g/mol. Its IUPAC name is methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate
PubChem CID170092425
Molecular FormulaC8H11FN2O2
Molecular Weight186.19 g/mol
Exact Mass186.08
IUPAC Namemethyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](F)CN1C#N
InChIInChI=1S/C8H11FN2O2/c1-13-8(12)3-7-2-6(9)4-11(7)5-10/h6-7H,2-4H2,1H3/t6-,7-/m0/s1
InChIKeyLNKUNHFIMADCPG-BQBZGAKWSA-N
XLogP0.44
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate (CID 170092425) is methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate is COC(=O)C[C@@H]1C[C@H](F)CN1C#N.
What is the InChIKey of methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate?
The InChIKey is LNKUNHFIMADCPG-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H11FN2O2/c1-13-8(12)3-7-2-6(9)4-11(7)5-10/h6-7H,2-4H2,1H3/t6-,7-/m0/s1.
What are the key properties of methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate?
methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate has a molecular weight of 186.19 g/mol, XLogP of 0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4S)-1-cyano-4-fluoropyrrolidin-2-yl]acetate is sourced from PubChem (CID 170092425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).