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

C11H19ClFN3O — CID 25099069

IUPAC(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N.Cl
InChIInChI=1S/C11H18FN3O.ClH/c1-11(2,3)9(14)10(16)15-6-7(12)4-8(15)5-13;/h7-9H,4,6,14H2,1-3H3;1H/t7-,8-,9+;/m0./s1
InChIKeyHQMQICDBLJEUNG-CTERPIQNSA-N
MW263.74 g/mol
LogP1.24
Rot. Bonds1

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

(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 25099069) has the molecular formula C11H19ClFN3O and a molecular weight of 263.74 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride
PubChem CID25099069
Molecular FormulaC11H19ClFN3O
Molecular Weight263.74 g/mol
Exact Mass263.12
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N.Cl
InChIInChI=1S/C11H18FN3O.ClH/c1-11(2,3)9(14)10(16)15-6-7(12)4-8(15)5-13;/h7-9H,4,6,14H2,1-3H3;1H/t7-,8-,9+;/m0./s1
InChIKeyHQMQICDBLJEUNG-CTERPIQNSA-N
XLogP1.24
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.74
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride (CID 25099069) is (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride is CC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N.Cl.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is HQMQICDBLJEUNG-CTERPIQNSA-N. The full InChI is InChI=1S/C11H18FN3O.ClH/c1-11(2,3)9(14)10(16)15-6-7(12)4-8(15)5-13;/h7-9H,4,6,14H2,1-3H3;1H/t7-,8-,9+;/m0./s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride?
(2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 263.74 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-fluoropyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 25099069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).