2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate

C17H23NO3 — CID 166368747

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate
SMILESCc1nocc1CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23NO3/c1-11-13(10-21-18-11)8-16(19)20-7-6-12-4-5-14-9-15(12)17(14,2)3/h4,10,14-15H,5-9H2,1-3H3/t14-,15-/m0/s1
InChIKeyDVQKZHGSQXIRKO-GJZGRUSLSA-N
MW289.37 g/mol
LogP3.45
Rot. Bonds5

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate (PubChem CID 166368747) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate
PubChem CID166368747
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate
SMILESCc1nocc1CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23NO3/c1-11-13(10-21-18-11)8-16(19)20-7-6-12-4-5-14-9-15(12)17(14,2)3/h4,10,14-15H,5-9H2,1-3H3/t14-,15-/m0/s1
InChIKeyDVQKZHGSQXIRKO-GJZGRUSLSA-N
XLogP3.45
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.45
H-Bond Donors ≤ 50
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 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate (CID 166368747) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate is Cc1nocc1CC(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate?
The InChIKey is DVQKZHGSQXIRKO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-13(10-21-18-11)8-16(19)20-7-6-12-4-5-14-9-15(12)17(14,2)3/h4,10,14-15H,5-9H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate has a molecular weight of 289.37 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 2-(3-methyl-1,2-oxazol-4-yl)acetate is sourced from PubChem (CID 166368747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).