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

C15H16Cl2FN3O — CID 118712772

IUPAC(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2FN3O/c16-10-2-1-9(14(17)4-10)3-12(20)6-15(22)21-8-11(18)5-13(21)7-19/h1-2,4,11-13H,3,5-6,8,20H2/t11-,12+,13-/m0/s1
InChIKeyONRMYFPPPIJZIS-XQQFMLRXSA-N
MW344.22 g/mol
LogP2.72
Rot. Bonds4

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

(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 118712772) has the molecular formula C15H16Cl2FN3O and a molecular weight of 344.22 g/mol. Its IUPAC name is (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID118712772
Molecular FormulaC15H16Cl2FN3O
Molecular Weight344.22 g/mol
Exact Mass343.07
IUPAC Name(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2FN3O/c16-10-2-1-9(14(17)4-10)3-12(20)6-15(22)21-8-11(18)5-13(21)7-19/h1-2,4,11-13H,3,5-6,8,20H2/t11-,12+,13-/m0/s1
InChIKeyONRMYFPPPIJZIS-XQQFMLRXSA-N
XLogP2.72
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 118712772) is (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is ONRMYFPPPIJZIS-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H16Cl2FN3O/c16-10-2-1-9(14(17)4-10)3-12(20)6-15(22)21-8-11(18)5-13(21)7-19/h1-2,4,11-13H,3,5-6,8,20H2/t11-,12+,13-/m0/s1.
What are the key properties of (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 344.22 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3R)-3-amino-4-(2,4-dichlorophenyl)butanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 118712772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).