(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid

C23H25FN2O5 — CID 163225428

IUPAC(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H25FN2O5/c24-18-10-8-16(9-11-18)17-13-20(23(29)30)26(15-17)22(28)14-25-21(27)7-4-12-31-19-5-2-1-3-6-19/h1-3,5-6,8-11,17,20H,4,7,12-15H2,(H,25,27)(H,29,30)/t17-,20-/m0/s1
InChIKeySJJGSFQHYRXGPT-PXNSSMCTSA-N
MW428.46 g/mol
LogP2.57
Rot. Bonds9

About (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 163225428) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID163225428
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C23H25FN2O5/c24-18-10-8-16(9-11-18)17-13-20(23(29)30)26(15-17)22(28)14-25-21(27)7-4-12-31-19-5-2-1-3-6-19/h1-3,5-6,8-11,17,20H,4,7,12-15H2,(H,25,27)(H,29,30)/t17-,20-/m0/s1
InChIKeySJJGSFQHYRXGPT-PXNSSMCTSA-N
XLogP2.57
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226424
4-(4-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid;formamide;5-phenoxypentanal
CID 163226769
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225362
1-[4-(4-fluorophenyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 44765669
1-[3-(4-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356850
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 163225428) is (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is O=C(CCCOc1ccccc1)NCC(=O)N1C[C@@H](c2ccc(F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SJJGSFQHYRXGPT-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H25FN2O5/c24-18-10-8-16(9-11-18)17-13-20(23(29)30)26(15-17)22(28)14-25-21(27)7-4-12-31-19-5-2-1-3-6-19/h1-3,5-6,8-11,17,20H,4,7,12-15H2,(H,25,27)(H,29,30)/t17-,20-/m0/s1.
What are the key properties of (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 428.46 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).