tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate

C13H21NO2 — CID 174076657

IUPACtert-butyl (1Z)-5-iminocyclooctene-1-carboxylate
SMILES[H]/N=C1/CC/C=C(/C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)10-6-4-8-11(14)9-5-7-10/h6,14H,4-5,7-9H2,1-3H3/b10-6+,14-11-
InChIKeyAZZUWXRPAXDVSS-CFXNRPSHSA-N
MW223.32 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate

tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate (PubChem CID 174076657) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1Z)-5-iminocyclooctene-1-carboxylate
PubChem CID174076657
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl (1Z)-5-iminocyclooctene-1-carboxylate
SMILES[H]/N=C1/CC/C=C(/C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C13H21NO2/c1-13(2,3)16-12(15)10-6-4-8-11(14)9-5-7-10/h6,14H,4-5,7-9H2,1-3H3/b10-6+,14-11-
InChIKeyAZZUWXRPAXDVSS-CFXNRPSHSA-N
XLogP3.24
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate?
The IUPAC name of tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate (CID 174076657) is tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate.
What is the SMILES notation for tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate?
The canonical SMILES for tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate is [H]/N=C1/CC/C=C(/C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate?
The InChIKey is AZZUWXRPAXDVSS-CFXNRPSHSA-N. The full InChI is InChI=1S/C13H21NO2/c1-13(2,3)16-12(15)10-6-4-8-11(14)9-5-7-10/h6,14H,4-5,7-9H2,1-3H3/b10-6+,14-11-.
What are the key properties of tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate?
tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1Z)-5-iminocyclooctene-1-carboxylate is sourced from PubChem (CID 174076657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).