tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate

C14H26N2O3 — CID 134459183

IUPACtert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate
SMILESCC1CN(C)CC(C=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O3/c1-11-6-15(5)8-12(10-17)9-16(7-11)13(18)19-14(2,3)4/h10-12H,6-9H2,1-5H3
InChIKeyZQSQNAPBMSBARM-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.62
Rot. Bonds1

About tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate

tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate (PubChem CID 134459183) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate
PubChem CID134459183
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate
SMILESCC1CN(C)CC(C=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H26N2O3/c1-11-6-15(5)8-12(10-17)9-16(7-11)13(18)19-14(2,3)4/h10-12H,6-9H2,1-5H3
InChIKeyZQSQNAPBMSBARM-UHFFFAOYSA-N
XLogP1.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate?
The IUPAC name of tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate (CID 134459183) is tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate is CC1CN(C)CC(C=O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate?
The InChIKey is ZQSQNAPBMSBARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-11-6-15(5)8-12(10-17)9-16(7-11)13(18)19-14(2,3)4/h10-12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate?
tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-formyl-5,7-dimethyl-1,5-diazocane-1-carboxylate is sourced from PubChem (CID 134459183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).