methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate

C17H18FN3O4 — CID 16668698

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)Cc2nonc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c1-10-15(20-25-19-10)7-16(22)21-8-13(14(9-21)17(23)24-2)11-3-5-12(18)6-4-11/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyPYHWDDGDWIBVPR-KGLIPLIRSA-N
MW347.35 g/mol
LogP1.47
Rot. Bonds4

About methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate (PubChem CID 16668698) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate
PubChem CID16668698
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)Cc2nonc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c1-10-15(20-25-19-10)7-16(22)21-8-13(14(9-21)17(23)24-2)11-3-5-12(18)6-4-11/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1
InChIKeyPYHWDDGDWIBVPR-KGLIPLIRSA-N
XLogP1.47
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate (CID 16668698) is methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)Cc2nonc2C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate?
The InChIKey is PYHWDDGDWIBVPR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-10-15(20-25-19-10)7-16(22)21-8-13(14(9-21)17(23)24-2)11-3-5-12(18)6-4-11/h3-6,13-14H,7-9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 16668698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).