(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C25H35FN4O4 — CID 170355370

IUPAC(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)O)n2)cc1
InChIInChI=1S/C25H35FN4O4/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)23-28-22(34-29-23)16-27-24(31)21-15-20(26)17-30(21)25(32)33/h11-14,20-21H,2-10,15-17H2,1H3,(H,27,31)(H,32,33)/t20-,21+/m1/s1
InChIKeyHYWYYOUYBYQAIU-RTWAWAEBSA-N
MW474.58 g/mol
LogP5.13
Rot. Bonds13

About (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 170355370) has the molecular formula C25H35FN4O4 and a molecular weight of 474.58 g/mol. Its IUPAC name is (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID170355370
Molecular FormulaC25H35FN4O4
Molecular Weight474.58 g/mol
Exact Mass474.26
IUPAC Name(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)O)n2)cc1
InChIInChI=1S/C25H35FN4O4/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)23-28-22(34-29-23)16-27-24(31)21-15-20(26)17-30(21)25(32)33/h11-14,20-21H,2-10,15-17H2,1H3,(H,27,31)(H,32,33)/t20-,21+/m1/s1
InChIKeyHYWYYOUYBYQAIU-RTWAWAEBSA-N
XLogP5.13
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 170355370) is (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is CCCCCCCCCCc1ccc(-c2noc(CNC(=O)[C@@H]3C[C@@H](F)CN3C(=O)O)n2)cc1.
What is the InChIKey of (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is HYWYYOUYBYQAIU-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H35FN4O4/c1-2-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)23-28-22(34-29-23)16-27-24(31)21-15-20(26)17-30(21)25(32)33/h11-14,20-21H,2-10,15-17H2,1H3,(H,27,31)(H,32,33)/t20-,21+/m1/s1.
What are the key properties of (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 5.13, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 170355370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).