propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

C14H23NO2 — CID 58414588

IUPACpropan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)OC(=O)N1C2C=CC1CC(C(C)C)C2
InChIInChI=1S/C14H23NO2/c1-9(2)11-7-12-5-6-13(8-11)15(12)14(16)17-10(3)4/h5-6,9-13H,7-8H2,1-4H3
InChIKeyCRAPFXRNMVCFEY-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.21
Rot. Bonds2

About propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate

propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (PubChem CID 58414588) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
PubChem CID58414588
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namepropan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
SMILESCC(C)OC(=O)N1C2C=CC1CC(C(C)C)C2
InChIInChI=1S/C14H23NO2/c1-9(2)11-7-12-5-6-13(8-11)15(12)14(16)17-10(3)4/h5-6,9-13H,7-8H2,1-4H3
InChIKeyCRAPFXRNMVCFEY-UHFFFAOYSA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The IUPAC name of propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate (CID 58414588) is propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The canonical SMILES for propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is CC(C)OC(=O)N1C2C=CC1CC(C(C)C)C2.
What is the InChIKey of propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
The InChIKey is CRAPFXRNMVCFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-9(2)11-7-12-5-6-13(8-11)15(12)14(16)17-10(3)4/h5-6,9-13H,7-8H2,1-4H3.
What are the key properties of propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate?
propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate is sourced from PubChem (CID 58414588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).