ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate

C21H31N3O5 — CID 59531587

IUPACditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O5/c1-20(2,3)28-18(26)23-13-11-22(17-9-7-16(15-25)8-10-17)12-14-24(23)19(27)29-21(4,5)6/h7-10,15H,11-14H2,1-6H3
InChIKeyOPWGKQULRGWRDR-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.71
Rot. Bonds2

About ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate

ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate (PubChem CID 59531587) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
PubChem CID59531587
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nameditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31N3O5/c1-20(2,3)28-18(26)23-13-11-22(17-9-7-16(15-25)8-10-17)12-14-24(23)19(27)29-21(4,5)6/h7-10,15H,11-14H2,1-6H3
InChIKeyOPWGKQULRGWRDR-UHFFFAOYSA-N
XLogP3.71
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate (CID 59531587) is ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate?
The InChIKey is OPWGKQULRGWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-20(2,3)28-18(26)23-13-11-22(17-9-7-16(15-25)8-10-17)12-14-24(23)19(27)29-21(4,5)6/h7-10,15H,11-14H2,1-6H3.
What are the key properties of ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate?
ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-(4-formylphenyl)-1,2,5-triazepane-1,2-dicarboxylate is sourced from PubChem (CID 59531587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).