(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile

C8H13FN2 — CID 59458515

IUPAC(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
SMILESCC(C)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C8H13FN2/c1-6(2)11-5-7(9)3-8(11)4-10/h6-8H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyPQXGBLDHIXAHNJ-YUMQZZPRSA-N
MW156.20 g/mol
LogP1.33
Rot. Bonds1

About (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile

(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile (PubChem CID 59458515) has the molecular formula C8H13FN2 and a molecular weight of 156.20 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
PubChem CID59458515
Molecular FormulaC8H13FN2
Molecular Weight156.20 g/mol
Exact Mass156.11
IUPAC Name(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
SMILESCC(C)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C8H13FN2/c1-6(2)11-5-7(9)3-8(11)4-10/h6-8H,3,5H2,1-2H3/t7-,8-/m0/s1
InChIKeyPQXGBLDHIXAHNJ-YUMQZZPRSA-N
XLogP1.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Pyrrolidin-1-yl)butanenitrile
CID 12510992
1-Methyl-2-pyrrolidinecarbonitrile
CID 14081616
3-Fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile
CID 46894280
(2R)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59458698
(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59459093
(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile
CID 59689219
4-Fluoro-1-methylpyrrolidine-2-carbonitrile
CID 72359230
(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile
CID 88974886
(2R)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile
CID 88974966
(2R)-1-butan-2-yl-4,4-difluoropyrrolidine-2-carbonitrile
CID 89018966
(2S,4S)-1-tert-butyl-4-fluoropyrrolidine-2-carbonitrile
CID 89296748
(2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile
CID 89296749

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile (CID 59458515) is (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile is CC(C)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile?
The InChIKey is PQXGBLDHIXAHNJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13FN2/c1-6(2)11-5-7(9)3-8(11)4-10/h6-8H,3,5H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile?
(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile has a molecular weight of 156.20 g/mol, XLogP of 1.33, 1 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-propan-2-ylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 59458515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).