(E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one

C17H21NO2 — CID 134830858

IUPAC(E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1CCC2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C17H21NO2/c1-13(19)6-5-9-15-10-11-17-18(15)16(12-20-17)14-7-3-2-4-8-14/h2-8,15-17H,9-12H2,1H3/b6-5+/t15-,16-,17?/m0/s1
InChIKeyVAUDQEXFVOULCG-KHKQPWALSA-N
MW271.36 g/mol
LogP3.08
Rot. Bonds4

About (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one

(E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one (PubChem CID 134830858) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one
PubChem CID134830858
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one
SMILESCC(=O)/C=C/C[C@H]1CCC2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C17H21NO2/c1-13(19)6-5-9-15-10-11-17-18(15)16(12-20-17)14-7-3-2-4-8-14/h2-8,15-17H,9-12H2,1H3/b6-5+/t15-,16-,17?/m0/s1
InChIKeyVAUDQEXFVOULCG-KHKQPWALSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one?
The IUPAC name of (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one (CID 134830858) is (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one.
What is the SMILES notation for (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one?
The canonical SMILES for (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one is CC(=O)/C=C/C[C@H]1CCC2OC[C@@H](c3ccccc3)N21.
What is the InChIKey of (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one?
The InChIKey is VAUDQEXFVOULCG-KHKQPWALSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13(19)6-5-9-15-10-11-17-18(15)16(12-20-17)14-7-3-2-4-8-14/h2-8,15-17H,9-12H2,1H3/b6-5+/t15-,16-,17?/m0/s1.
What are the key properties of (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one?
(E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one has a molecular weight of 271.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(3R,5R)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazol-5-yl]pent-3-en-2-one is sourced from PubChem (CID 134830858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).