(2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile

C9H15FN2 — CID 143474059

IUPAC(2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile
SMILESCCCCN1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C9H15FN2/c1-2-3-4-12-7-8(10)5-9(12)6-11/h8-9H,2-5,7H2,1H3/t8-,9-/m0/s1
InChIKeyCSAYSGRESONHRW-IUCAKERBSA-N
MW170.23 g/mol
LogP1.72
Rot. Bonds3

About (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 143474059) has the molecular formula C9H15FN2 and a molecular weight of 170.23 g/mol. Its IUPAC name is (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile
PubChem CID143474059
Molecular FormulaC9H15FN2
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name(2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile
SMILESCCCCN1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C9H15FN2/c1-2-3-4-12-7-8(10)5-9(12)6-11/h8-9H,2-5,7H2,1H3/t8-,9-/m0/s1
InChIKeyCSAYSGRESONHRW-IUCAKERBSA-N
XLogP1.72
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile (CID 143474059) is (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile is CCCCN1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is CSAYSGRESONHRW-IUCAKERBSA-N. The full InChI is InChI=1S/C9H15FN2/c1-2-3-4-12-7-8(10)5-9(12)6-11/h8-9H,2-5,7H2,1H3/t8-,9-/m0/s1.
What are the key properties of (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 170.23 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-butyl-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 143474059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).