4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid

C17H19FN2O5 — CID 56775285

IUPAC4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C17H19FN2O5/c18-12-3-1-11(2-4-12)7-20-13-8-19(15(21)5-6-17(23)24)9-14(13)25-10-16(20)22/h1-4,13-14H,5-10H2,(H,23,24)/t13-,14+/m1/s1
InChIKeyZPSZBKSPDJZCFJ-KGLIPLIRSA-N
MW350.35 g/mol
LogP0.63
Rot. Bonds5

About 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid

4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid (PubChem CID 56775285) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid
PubChem CID56775285
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1
InChIInChI=1S/C17H19FN2O5/c18-12-3-1-11(2-4-12)7-20-13-8-19(15(21)5-6-17(23)24)9-14(13)25-10-16(20)22/h1-4,13-14H,5-10H2,(H,23,24)/t13-,14+/m1/s1
InChIKeyZPSZBKSPDJZCFJ-KGLIPLIRSA-N
XLogP0.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid (CID 56775285) is 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1C[C@@H]2OCC(=O)N(Cc3ccc(F)cc3)[C@@H]2C1.
What is the InChIKey of 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid?
The InChIKey is ZPSZBKSPDJZCFJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19FN2O5/c18-12-3-1-11(2-4-12)7-20-13-8-19(15(21)5-6-17(23)24)9-14(13)25-10-16(20)22/h1-4,13-14H,5-10H2,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid?
4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid has a molecular weight of 350.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-4-[(4-fluorophenyl)methyl]-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 56775285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).