methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate

C16H15FN2O5 — CID 99874926

IUPACmethyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)c1ccno1
InChIInChI=1S/C16H15FN2O5/c1-22-16(21)12-8-10(23-13-5-3-2-4-11(13)17)9-19(12)15(20)14-6-7-18-24-14/h2-7,10,12H,8-9H2,1H3/t10-,12+/m1/s1
InChIKeyZROOHHNSQBYPPN-PWSUYJOCSA-N
MW334.30 g/mol
LogP1.65
Rot. Bonds4

About methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 99874926) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID99874926
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Namemethyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)c1ccno1
InChIInChI=1S/C16H15FN2O5/c1-22-16(21)12-8-10(23-13-5-3-2-4-11(13)17)9-19(12)15(20)14-6-7-18-24-14/h2-7,10,12H,8-9H2,1H3/t10-,12+/m1/s1
InChIKeyZROOHHNSQBYPPN-PWSUYJOCSA-N
XLogP1.65
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate (CID 99874926) is methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)c1ccno1.
What is the InChIKey of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is ZROOHHNSQBYPPN-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-22-16(21)12-8-10(23-13-5-3-2-4-11(13)17)9-19(12)15(20)14-6-7-18-24-14/h2-7,10,12H,8-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 334.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99874926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).