(2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

C15H18FN3O — CID 72697357

IUPAC(2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C15H18FN3O/c1-10-2-4-11(5-3-10)6-14(18)15(20)19-9-12(16)7-13(19)8-17/h2-5,12-14H,6-7,9,18H2,1H3/t12-,13-,14-/m0/s1
InChIKeySNWSTRLFSXYKCV-IHRRRGAJSA-N
MW275.33 g/mol
LogP1.33
Rot. Bonds3

About (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 72697357) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID72697357
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name(2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIInChI=1S/C15H18FN3O/c1-10-2-4-11(5-3-10)6-14(18)15(20)19-9-12(16)7-13(19)8-17/h2-5,12-14H,6-7,9,18H2,1H3/t12-,13-,14-/m0/s1
InChIKeySNWSTRLFSXYKCV-IHRRRGAJSA-N
XLogP1.33
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile (CID 72697357) is (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1.
What is the InChIKey of (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is SNWSTRLFSXYKCV-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-10-2-4-11(5-3-10)6-14(18)15(20)19-9-12(16)7-13(19)8-17/h2-5,12-14H,6-7,9,18H2,1H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[(2S)-2-amino-3-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 275.33 g/mol, XLogP of 1.33, 3 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-(4-methylphenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 72697357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).