methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate

C17H17FN2O4 — CID 124804572

IUPACmethyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C=CCN1C(=O)[C@@H]1ON=C(c2ccc(F)cc2)[C@H]1C
InChIInChI=1S/C17H17FN2O4/c1-10-14(11-5-7-12(18)8-6-11)19-24-15(10)16(21)20-9-3-4-13(20)17(22)23-2/h3-8,10,13,15H,9H2,1-2H3/t10-,13+,15-/m1/s1
InChIKeyUWDZNMXAMYVMPA-RIEGTJTDSA-N
MW332.33 g/mol
LogP1.50
Rot. Bonds3

About methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate

methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate (PubChem CID 124804572) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate
PubChem CID124804572
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Namemethyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)[C@@H]1C=CCN1C(=O)[C@@H]1ON=C(c2ccc(F)cc2)[C@H]1C
InChIInChI=1S/C17H17FN2O4/c1-10-14(11-5-7-12(18)8-6-11)19-24-15(10)16(21)20-9-3-4-13(20)17(22)23-2/h3-8,10,13,15H,9H2,1-2H3/t10-,13+,15-/m1/s1
InChIKeyUWDZNMXAMYVMPA-RIEGTJTDSA-N
XLogP1.50
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate (CID 124804572) is methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate is COC(=O)[C@@H]1C=CCN1C(=O)[C@@H]1ON=C(c2ccc(F)cc2)[C@H]1C.
What is the InChIKey of methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is UWDZNMXAMYVMPA-RIEGTJTDSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-10-14(11-5-7-12(18)8-6-11)19-24-15(10)16(21)20-9-3-4-13(20)17(22)23-2/h3-8,10,13,15H,9H2,1-2H3/t10-,13+,15-/m1/s1.
What are the key properties of methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate?
methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(4R,5R)-3-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,2-oxazole-5-carbonyl]-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 124804572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).