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

C11H18FN3O — CID 25098559

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-11(2,3)9(14)10(16)15-6-7(12)4-8(15)5-13/h7-9H,4,6,14H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyZFUFWVMRJZTKAB-HRDYMLBCSA-N
MW227.28 g/mol
LogP0.82
Rot. Bonds1

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

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 25098559) has the molecular formula C11H18FN3O and a molecular weight of 227.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID25098559
Molecular FormulaC11H18FN3O
Molecular Weight227.28 g/mol
Exact Mass227.14
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C#N
InChIInChI=1S/C11H18FN3O/c1-11(2,3)9(14)10(16)15-6-7(12)4-8(15)5-13/h7-9H,4,6,14H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyZFUFWVMRJZTKAB-HRDYMLBCSA-N
XLogP0.82
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 25098559) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is CC(C)(C)[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C#N.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is ZFUFWVMRJZTKAB-HRDYMLBCSA-N. The full InChI is InChI=1S/C11H18FN3O/c1-11(2,3)9(14)10(16)15-6-7(12)4-8(15)5-13/h7-9H,4,6,14H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 227.28 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 25098559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).