(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile

C7H8BrFN2O — CID 68785051

IUPAC(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@H]1C[C@@H](F)CN1C(=O)CBr
InChIInChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(9)1-6(11)3-10/h5-6H,1-2,4H2/t5-,6-/m1/s1
InChIKeyXYKLANRZZVRXHD-PHDIDXHHSA-N
MW235.06 g/mol
LogP0.84
Rot. Bonds1

About (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile

(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 68785051) has the molecular formula C7H8BrFN2O and a molecular weight of 235.06 g/mol. Its IUPAC name is (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
PubChem CID68785051
Molecular FormulaC7H8BrFN2O
Molecular Weight235.06 g/mol
Exact Mass233.98
IUPAC Name(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@H]1C[C@@H](F)CN1C(=O)CBr
InChIInChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(9)1-6(11)3-10/h5-6H,1-2,4H2/t5-,6-/m1/s1
InChIKeyXYKLANRZZVRXHD-PHDIDXHHSA-N
XLogP0.84
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.06
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 68787757
(2S,4S)-1-acetyl-4-fluoropyrrolidine-2-carbonitrile
CID 68785301
(2S,4S)-1-[2-(tert-butylamino)acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 44560158
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4S)-1-[2-[[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 72721620
1-[2-[(1-amino-2-methylpropan-2-yl)amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 23111136
(2S,4S)-1-[(3R)-3-amino-4-phenylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 118712764
(2S,4S)-4-fluoro-1-[2-[[(1R,3R)-3-(2-isocyanoethyl)cyclopentyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 58845514
(2S,4S)-1-[3-[(3aR,6aS)-5-methoxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-yl]propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 158595359
(2S,4S)-1-[2-[[1-(2,5-dimethylpyrrolidin-1-yl)-2-methylpropan-2-yl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
CID 58774308
(2S,4R)-1-[(2S,3S)-2-amino-3-methylpentanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 12069344

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile (CID 68785051) is (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile is N#C[C@H]1C[C@@H](F)CN1C(=O)CBr.
What is the InChIKey of (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is XYKLANRZZVRXHD-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H8BrFN2O/c8-2-7(12)11-4-5(9)1-6(11)3-10/h5-6H,1-2,4H2/t5-,6-/m1/s1.
What are the key properties of (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile?
(2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 235.06 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(2-bromoacetyl)-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 68785051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).