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

C20H20FN3O — CID 23645377

IUPAC(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C20H20FN3O/c21-18-6-2-1-5-17(18)15-9-7-14(8-10-15)12-19(23)20(25)24-11-3-4-16(24)13-22/h1-2,5-10,16,19H,3-4,11-12,23H2/t16-,19-/m0/s1
InChIKeyCRCSGXFNUUOISG-LPHOPBHVSA-N
MW337.40 g/mol
LogP2.88
Rot. Bonds4

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

(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 23645377) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
PubChem CID23645377
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2F)cc1
InChIInChI=1S/C20H20FN3O/c21-18-6-2-1-5-17(18)15-9-7-14(8-10-15)12-19(23)20(25)24-11-3-4-16(24)13-22/h1-2,5-10,16,19H,3-4,11-12,23H2/t16-,19-/m0/s1
InChIKeyCRCSGXFNUUOISG-LPHOPBHVSA-N
XLogP2.88
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.88
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-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile (CID 23645377) is (2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2ccccc2F)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is CRCSGXFNUUOISG-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H20FN3O/c21-18-6-2-1-5-17(18)15-9-7-14(8-10-15)12-19(23)20(25)24-11-3-4-16(24)13-22/h1-2,5-10,16,19H,3-4,11-12,23H2/t16-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-[4-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 337.40 g/mol, XLogP of 2.88, 4 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-(2-fluorophenyl)phenyl]propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23645377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).