1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate

C16H28N4O4 — CID 71623824

IUPAC1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CCCN=[N+]=[N-])CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N4O4/c1-5-23-13(21)16(7-6-10-18-19-17)8-11-20(12-9-16)14(22)24-15(2,3)4/h5-12H2,1-4H3
InChIKeyOOEZTSJUFQVBMV-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.66
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate (PubChem CID 71623824) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate
PubChem CID71623824
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CCCN=[N+]=[N-])CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H28N4O4/c1-5-23-13(21)16(7-6-10-18-19-17)8-11-20(12-9-16)14(22)24-15(2,3)4/h5-12H2,1-4H3
InChIKeyOOEZTSJUFQVBMV-UHFFFAOYSA-N
XLogP3.66
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.66
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate (CID 71623824) is 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate is CCOC(=O)C1(CCCN=[N+]=[N-])CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate?
The InChIKey is OOEZTSJUFQVBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-5-23-13(21)16(7-6-10-18-19-17)8-11-20(12-9-16)14(22)24-15(2,3)4/h5-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(3-azidopropyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 71623824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).