(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one

C20H23NO2 — CID 51349802

IUPAC(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccccc1)=NO2
InChIInChI=1S/C20H23NO2/c1-19(2)15-9-10-16(12-15)20(19)13-17(21-23-20)18(22)11-8-14-6-4-3-5-7-14/h3-8,11,15-16H,9-10,12-13H2,1-2H3/b11-8+/t15-,16+,20?/m1/s1
InChIKeyUDWQKXWNWRIJMX-VKHSVLTBSA-N
MW309.41 g/mol
LogP4.24
Rot. Bonds3

About (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one

(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one (PubChem CID 51349802) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one
PubChem CID51349802
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one
SMILESCC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccccc1)=NO2
InChIInChI=1S/C20H23NO2/c1-19(2)15-9-10-16(12-15)20(19)13-17(21-23-20)18(22)11-8-14-6-4-3-5-7-14/h3-8,11,15-16H,9-10,12-13H2,1-2H3/b11-8+/t15-,16+,20?/m1/s1
InChIKeyUDWQKXWNWRIJMX-VKHSVLTBSA-N
XLogP4.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one (CID 51349802) is (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one is CC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccccc1)=NO2.
What is the InChIKey of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one?
The InChIKey is UDWQKXWNWRIJMX-VKHSVLTBSA-N. The full InChI is InChI=1S/C20H23NO2/c1-19(2)15-9-10-16(12-15)20(19)13-17(21-23-20)18(22)11-8-14-6-4-3-5-7-14/h3-8,11,15-16H,9-10,12-13H2,1-2H3/b11-8+/t15-,16+,20?/m1/s1.
What are the key properties of (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one has a molecular weight of 309.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 51349802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).