but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C15H23NO3 — CID 167416057

IUPACbut-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESC=CCCOC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C15H23NO3/c1-5-6-10-18-13(17)15-9-7-8-11(15)12(16-19-15)14(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyCKBHNDSIFRCYCC-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.08
Rot. Bonds4

About but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 167416057) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID167416057
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namebut-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESC=CCCOC(=O)C12CCCC1C(C(C)(C)C)=NO2
InChIInChI=1S/C15H23NO3/c1-5-6-10-18-13(17)15-9-7-8-11(15)12(16-19-15)14(2,3)4/h5,11H,1,6-10H2,2-4H3
InChIKeyCKBHNDSIFRCYCC-UHFFFAOYSA-N
XLogP3.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 167416057) is but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is C=CCCOC(=O)C12CCCC1C(C(C)(C)C)=NO2.
What is the InChIKey of but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is CKBHNDSIFRCYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-6-10-18-13(17)15-9-7-8-11(15)12(16-19-15)14(2,3)4/h5,11H,1,6-10H2,2-4H3.
What are the key properties of but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 265.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 3-tert-butyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 167416057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).