2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

C17H23NO3 — CID 166368753

IUPAC2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23NO3/c1-10-15(11(2)21-18-10)16(19)20-8-7-12-5-6-13-9-14(12)17(13,3)4/h5,13-14H,6-9H2,1-4H3/t13-,14-/m0/s1
InChIKeyRNTDQYNXFZFFCK-KBPBESRZSA-N
MW289.38 g/mol
LogP3.83
Rot. Bonds4

About 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate

2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 166368753) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID166368753
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H23NO3/c1-10-15(11(2)21-18-10)16(19)20-8-7-12-5-6-13-9-14(12)17(13,3)4/h5,13-14H,6-9H2,1-4H3/t13-,14-/m0/s1
InChIKeyRNTDQYNXFZFFCK-KBPBESRZSA-N
XLogP3.83
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.83
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 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 166368753) is 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=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 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is RNTDQYNXFZFFCK-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23NO3/c1-10-15(11(2)21-18-10)16(19)20-8-7-12-5-6-13-9-14(12)17(13,3)4/h5,13-14H,6-9H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate?
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.83, 4 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 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 166368753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).