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

C18H23FN2O6 — CID 163225288

IUPAC(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1C[C@@](F)(CO)C[C@H]1C(=O)O
InChIInChI=1S/C18H23FN2O6/c19-18(12-22)9-14(17(25)26)21(11-18)16(24)10-20-15(23)7-4-8-27-13-5-2-1-3-6-13/h1-3,5-6,14,22H,4,7-12H2,(H,20,23)(H,25,26)/t14-,18+/m0/s1
InChIKeyPAGGTVREIJILEU-KBXCAEBGSA-N
MW382.39 g/mol
LogP0.35
Rot. Bonds9

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

(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 163225288) has the molecular formula C18H23FN2O6 and a molecular weight of 382.39 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID163225288
Molecular FormulaC18H23FN2O6
Molecular Weight382.39 g/mol
Exact Mass382.15
IUPAC Name(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(CCCOc1ccccc1)NCC(=O)N1C[C@@](F)(CO)C[C@H]1C(=O)O
InChIInChI=1S/C18H23FN2O6/c19-18(12-22)9-14(17(25)26)21(11-18)16(24)10-20-15(23)7-4-8-27-13-5-2-1-3-6-13/h1-3,5-6,14,22H,4,7-12H2,(H,20,23)(H,25,26)/t14-,18+/m0/s1
InChIKeyPAGGTVREIJILEU-KBXCAEBGSA-N
XLogP0.35
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azidomethyl)-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 175438748
butyl (2S,4R)-4-fluoro-4-(fluoromethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 176760380
benzyl (2S)-4-[(dimethylamino)methyl]-4-fluoro-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163226594
5-[2-(4-phenoxybutanoylamino)acetyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175926769
(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]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
CID 163225404
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
(2S,4R)-4-fluoro-4-(methoxymethyl)-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 163226255
benzyl (2S,3S,4S)-4-fluoro-3-hydroxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225698
methyl (2S,4R)-4-methylsulfonyl-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylate
CID 163225362

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid (CID 163225288) is (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is O=C(CCCOc1ccccc1)NCC(=O)N1C[C@@](F)(CO)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is PAGGTVREIJILEU-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H23FN2O6/c19-18(12-22)9-14(17(25)26)21(11-18)16(24)10-20-15(23)7-4-8-27-13-5-2-1-3-6-13/h1-3,5-6,14,22H,4,7-12H2,(H,20,23)(H,25,26)/t14-,18+/m0/s1.
What are the key properties of (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 382.39 g/mol, XLogP of 0.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163225288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).