benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

C24H27FN2O6 — CID 163225698

IUPACbenzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1C[C@H](F)[C@@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27FN2O6/c25-19-15-27(22(23(19)30)24(31)33-16-17-8-3-1-4-9-17)21(29)14-26-20(28)12-7-13-32-18-10-5-2-6-11-18/h1-6,8-11,19,22-23,30H,7,12-16H2,(H,26,28)/t19-,22-,23+/m0/s1
InChIKeyQXBSRANWYJXAFO-AJSBUHFISA-N
MW458.49 g/mol
LogP1.62
Rot. Bonds10

About benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate

benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 163225698) has the molecular formula C24H27FN2O6 and a molecular weight of 458.49 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID163225698
Molecular FormulaC24H27FN2O6
Molecular Weight458.49 g/mol
Exact Mass458.19
IUPAC Namebenzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1C[C@H](F)[C@@H](O)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C24H27FN2O6/c25-19-15-27(22(23(19)30)24(31)33-16-17-8-3-1-4-9-17)21(29)14-26-20(28)12-7-13-32-18-10-5-2-6-11-18/h1-6,8-11,19,22-23,30H,7,12-16H2,(H,26,28)/t19-,22-,23+/m0/s1
InChIKeyQXBSRANWYJXAFO-AJSBUHFISA-N
XLogP1.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225362
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
CID 52715067
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
ethyl 4-[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butoxy]benzoate
CID 163225005

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate (CID 163225698) is benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is O=C(CCCOc1ccccc1)NCC(=O)N1C[C@H](F)[C@@H](O)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is QXBSRANWYJXAFO-AJSBUHFISA-N. The full InChI is InChI=1S/C24H27FN2O6/c25-19-15-27(22(23(19)30)24(31)33-16-17-8-3-1-4-9-17)21(29)14-26-20(28)12-7-13-32-18-10-5-2-6-11-18/h1-6,8-11,19,22-23,30H,7,12-16H2,(H,26,28)/t19-,22-,23+/m0/s1.
What are the key properties of benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate?
benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 163225698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).