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

C16H26N4O4 — CID 71096049

IUPAC1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCCN=[N+]=[N-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O4/c1-16(2,3)24-15(22)20-11-9-12(6-5-10-18-19-17)7-8-13(20)14(21)23-4/h7,13H,5-6,8-11H2,1-4H3/t13-/m0/s1
InChIKeyUEUOWOVXNCDVFM-ZDUSSCGKSA-N
MW338.41 g/mol
LogP3.58
Rot. Bonds5

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

1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (PubChem CID 71096049) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
PubChem CID71096049
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC=C(CCCN=[N+]=[N-])CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N4O4/c1-16(2,3)24-15(22)20-11-9-12(6-5-10-18-19-17)7-8-13(20)14(21)23-4/h7,13H,5-6,8-11H2,1-4H3/t13-/m0/s1
InChIKeyUEUOWOVXNCDVFM-ZDUSSCGKSA-N
XLogP3.58
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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 (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate (CID 71096049) is 1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is COC(=O)[C@@H]1CC=C(CCCN=[N+]=[N-])CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
The InChIKey is UEUOWOVXNCDVFM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-16(2,3)24-15(22)20-11-9-12(6-5-10-18-19-17)7-8-13(20)14(21)23-4/h7,13H,5-6,8-11H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.58, 5 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 (2S)-5-(3-azidopropyl)-2,3,6,7-tetrahydroazepine-1,2-dicarboxylate is sourced from PubChem (CID 71096049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).