1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate

C16H27NO4 — CID 22645377

IUPAC1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
SMILESCCOC(=O)C1C/C=C\CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-5-20-14(18)13-10-8-6-7-9-11-17(12-13)15(19)21-16(2,3)4/h6,8,13H,5,7,9-12H2,1-4H3/b8-6-
InChIKeyWPZMUOAMPJLCNU-VURMDHGXSA-N
MW297.40 g/mol
LogP3.14
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate (PubChem CID 22645377) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
PubChem CID22645377
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate
SMILESCCOC(=O)C1C/C=C\CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27NO4/c1-5-20-14(18)13-10-8-6-7-9-11-17(12-13)15(19)21-16(2,3)4/h6,8,13H,5,7,9-12H2,1-4H3/b8-6-
InChIKeyWPZMUOAMPJLCNU-VURMDHGXSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.14
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 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate (CID 22645377) is 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate is CCOC(=O)C1C/C=C\CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate?
The InChIKey is WPZMUOAMPJLCNU-VURMDHGXSA-N. The full InChI is InChI=1S/C16H27NO4/c1-5-20-14(18)13-10-8-6-7-9-11-17(12-13)15(19)21-16(2,3)4/h6,8,13H,5,7,9-12H2,1-4H3/b8-6-.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1,3-dicarboxylate is sourced from PubChem (CID 22645377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).