(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile

C13H15FN2 — CID 176907962

IUPAC(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
SMILESCC(c1ccccc1)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C13H15FN2/c1-10(11-5-3-2-4-6-11)16-9-12(14)7-13(16)8-15/h2-6,10,12-13H,7,9H2,1H3/t10?,12-,13-/m0/s1
InChIKeyUWXWUKLCTHDASU-OLPBLLBXSA-N
MW218.28 g/mol
LogP2.68
Rot. Bonds2

About (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile (PubChem CID 176907962) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
PubChem CID176907962
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile
SMILESCC(c1ccccc1)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C13H15FN2/c1-10(11-5-3-2-4-6-11)16-9-12(14)7-13(16)8-15/h2-6,10,12-13H,7,9H2,1H3/t10?,12-,13-/m0/s1
InChIKeyUWXWUKLCTHDASU-OLPBLLBXSA-N
XLogP2.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile (CID 176907962) is (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile is CC(c1ccccc1)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile?
The InChIKey is UWXWUKLCTHDASU-OLPBLLBXSA-N. The full InChI is InChI=1S/C13H15FN2/c1-10(11-5-3-2-4-6-11)16-9-12(14)7-13(16)8-15/h2-6,10,12-13H,7,9H2,1H3/t10?,12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile has a molecular weight of 218.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-1-(1-phenylethyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 176907962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).