(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

C11H17FN2O — CID 71153674

IUPAC(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)[C@H](C)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C11H17FN2O/c1-7(2)8(3)11(15)14-6-9(12)4-10(14)5-13/h7-10H,4,6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyFBSXUBBHNTVQKF-GUBZILKMSA-N
MW212.27 g/mol
LogP1.74
Rot. Bonds2

About (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 71153674) has the molecular formula C11H17FN2O and a molecular weight of 212.27 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID71153674
Molecular FormulaC11H17FN2O
Molecular Weight212.27 g/mol
Exact Mass212.13
IUPAC Name(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)[C@H](C)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIInChI=1S/C11H17FN2O/c1-7(2)8(3)11(15)14-6-9(12)4-10(14)5-13/h7-10H,4,6H2,1-3H3/t8-,9-,10-/m0/s1
InChIKeyFBSXUBBHNTVQKF-GUBZILKMSA-N
XLogP1.74
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 71153674) is (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)[C@H](C)C(=O)N1C[C@@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is FBSXUBBHNTVQKF-GUBZILKMSA-N. The full InChI is InChI=1S/C11H17FN2O/c1-7(2)8(3)11(15)14-6-9(12)4-10(14)5-13/h7-10H,4,6H2,1-3H3/t8-,9-,10-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 212.27 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 71153674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).