1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate

C14H23NO4 — CID 42636781

IUPAC1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate
SMILESCOC(=O)C1/C=C\CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-10-8-6-5-7-9-11(15)12(16)18-4/h7,9,11H,5-6,8,10H2,1-4H3/b9-7-
InChIKeyKFPXRVXZMWMMGD-CLFYSBASSA-N
MW269.34 g/mol
LogP2.51
Rot. Bonds1

About 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate

1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate (PubChem CID 42636781) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate
PubChem CID42636781
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate
SMILESCOC(=O)C1/C=C\CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-10-8-6-5-7-9-11(15)12(16)18-4/h7,9,11H,5-6,8,10H2,1-4H3/b9-7-
InChIKeyKFPXRVXZMWMMGD-CLFYSBASSA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.51
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 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate (CID 42636781) is 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate is COC(=O)C1/C=C\CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate?
The InChIKey is KFPXRVXZMWMMGD-CLFYSBASSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)19-13(17)15-10-8-6-5-7-9-11(15)12(16)18-4/h7,9,11H,5-6,8,10H2,1-4H3/b9-7-.
What are the key properties of 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate?
1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate has a molecular weight of 269.34 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 8-O-methyl (6Z)-3,4,5,8-tetrahydro-2H-azocine-1,8-dicarboxylate is sourced from PubChem (CID 42636781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).