1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

C17H26N2O4 — CID 69223117

IUPAC1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C(CCCC#N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-12-10-13(7-5-6-11-18)8-9-14(19)15(20)22-4/h8,14H,5-7,9-10,12H2,1-4H3
InChIKeyBWZJQYIDUPXQMM-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.18
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 69223117) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID69223117
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)C1CC=C(CCCC#N)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-12-10-13(7-5-6-11-18)8-9-14(19)15(20)22-4/h8,14H,5-7,9-10,12H2,1-4H3
InChIKeyBWZJQYIDUPXQMM-UHFFFAOYSA-N
XLogP3.18
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 69223117) is 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is COC(=O)C1CC=C(CCCC#N)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is BWZJQYIDUPXQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)19-12-10-13(7-5-6-11-18)8-9-14(19)15(20)22-4/h8,14H,5-7,9-10,12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 5-(3-cyanopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 69223117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).