(3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

C12H19NO3 — CID 119011339

IUPAC(3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESC=C[C@@]12CCC(O)N1[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C12H19NO3/c1-5-12-7-6-8(14)13(12)9(11(2,3)4)16-10(12)15/h5,8-9,14H,1,6-7H2,2-4H3/t8?,9-,12+/m1/s1
InChIKeyOSMNXSOTZQLTFX-IBMSWFNTSA-N
MW225.29 g/mol
LogP1.25
Rot. Bonds1

About (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one

(3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 119011339) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID119011339
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one
SMILESC=C[C@@]12CCC(O)N1[C@@H](C(C)(C)C)OC2=O
InChIInChI=1S/C12H19NO3/c1-5-12-7-6-8(14)13(12)9(11(2,3)4)16-10(12)15/h5,8-9,14H,1,6-7H2,2-4H3/t8?,9-,12+/m1/s1
InChIKeyOSMNXSOTZQLTFX-IBMSWFNTSA-N
XLogP1.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one (CID 119011339) is (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is C=C[C@@]12CCC(O)N1[C@@H](C(C)(C)C)OC2=O.
What is the InChIKey of (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is OSMNXSOTZQLTFX-IBMSWFNTSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-12-7-6-8(14)13(12)9(11(2,3)4)16-10(12)15/h5,8-9,14H,1,6-7H2,2-4H3/t8?,9-,12+/m1/s1.
What are the key properties of (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one?
(3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 225.29 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-3-tert-butyl-7a-ethenyl-5-hydroxy-3,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 119011339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).