[(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate

C18H23NO5 — CID 20599323

IUPAC[(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@]12CO[C@@H](c3ccccc3)N1C(=O)C[C@@H]2O
InChIInChI=1S/C18H23NO5/c1-11(2)16(24-12(3)20)18-10-23-17(13-7-5-4-6-8-13)19(18)15(22)9-14(18)21/h4-8,11,14,16-17,21H,9-10H2,1-3H3/t14-,16-,17-,18-/m0/s1
InChIKeyTWMGVYVAHPBDNK-DKIMLUQUSA-N
MW333.38 g/mol
LogP1.64
Rot. Bonds4

About [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate

[(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate (PubChem CID 20599323) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
PubChem CID20599323
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name[(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate
SMILESCC(=O)O[C@@H](C(C)C)[C@@]12CO[C@@H](c3ccccc3)N1C(=O)C[C@@H]2O
InChIInChI=1S/C18H23NO5/c1-11(2)16(24-12(3)20)18-10-23-17(13-7-5-4-6-8-13)19(18)15(22)9-14(18)21/h4-8,11,14,16-17,21H,9-10H2,1-3H3/t14-,16-,17-,18-/m0/s1
InChIKeyTWMGVYVAHPBDNK-DKIMLUQUSA-N
XLogP1.64
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
The IUPAC name of [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate (CID 20599323) is [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
The canonical SMILES for [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate is CC(=O)O[C@@H](C(C)C)[C@@]12CO[C@@H](c3ccccc3)N1C(=O)C[C@@H]2O.
What is the InChIKey of [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
The InChIKey is TWMGVYVAHPBDNK-DKIMLUQUSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11(2)16(24-12(3)20)18-10-23-17(13-7-5-4-6-8-13)19(18)15(22)9-14(18)21/h4-8,11,14,16-17,21H,9-10H2,1-3H3/t14-,16-,17-,18-/m0/s1.
What are the key properties of [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate?
[(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate has a molecular weight of 333.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3S,7S,7aS)-7-hydroxy-5-oxo-3-phenyl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-7a-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 20599323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).