(2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile

C15H16F3N3O — CID 72697208

IUPAC(2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-5-3-10(4-6-11)8-13(20)14(22)21-7-1-2-12(21)9-19/h3-6,12-13H,1-2,7-8,20H2/t12-,13-/m0/s1
InChIKeyGDZULVVMSYNSCL-STQMWFEESA-N
MW311.31 g/mol
LogP2.09
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 72697208) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID72697208
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name(2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-5-3-10(4-6-11)8-13(20)14(22)21-7-1-2-12(21)9-19/h3-6,12-13H,1-2,7-8,20H2/t12-,13-/m0/s1
InChIKeyGDZULVVMSYNSCL-STQMWFEESA-N
XLogP2.09
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (CID 72697208) is (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is GDZULVVMSYNSCL-STQMWFEESA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)11-5-3-10(4-6-11)8-13(20)14(22)21-7-1-2-12(21)9-19/h3-6,12-13H,1-2,7-8,20H2/t12-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 311.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 72697208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).