tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate

C12H19NO2 — CID 134966751

IUPACtert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
SMILESC=C(C)CC1=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9(2)8-10-6-7-13(10)11(14)15-12(3,4)5/h6H,1,7-8H2,2-5H3
InChIKeyLYPMSAJFALKRET-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate

tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate (PubChem CID 134966751) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
PubChem CID134966751
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate
SMILESC=C(C)CC1=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO2/c1-9(2)8-10-6-7-13(10)11(14)15-12(3,4)5/h6H,1,7-8H2,2-5H3
InChIKeyLYPMSAJFALKRET-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 7-[(E)-pent-1-enyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate (CID 134966751) is tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate is C=C(C)CC1=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate?
The InChIKey is LYPMSAJFALKRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(2)8-10-6-7-13(10)11(14)15-12(3,4)5/h6H,1,7-8H2,2-5H3.
What are the key properties of tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate?
tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylprop-2-enyl)-2H-azete-1-carboxylate is sourced from PubChem (CID 134966751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).