tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate

C16H29BrN2O3 — CID 125425975

IUPACtert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CCCCBr)CCC1
InChIInChI=1S/C16H29BrN2O3/c1-16(2,3)22-15(21)19-12-6-10-18(11-7-13-19)14(20)8-4-5-9-17/h4-13H2,1-3H3
InChIKeyDRVHCLZCBXSPHC-UHFFFAOYSA-N
MW377.32 g/mol
LogP3.41
Rot. Bonds4

About tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate

tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate (PubChem CID 125425975) has the molecular formula C16H29BrN2O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate
PubChem CID125425975
Molecular FormulaC16H29BrN2O3
Molecular Weight377.32 g/mol
Exact Mass376.14
IUPAC Nametert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)CCCCBr)CCC1
InChIInChI=1S/C16H29BrN2O3/c1-16(2,3)22-15(21)19-12-6-10-18(11-7-13-19)14(20)8-4-5-9-17/h4-13H2,1-3H3
InChIKeyDRVHCLZCBXSPHC-UHFFFAOYSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
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tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate?
The IUPAC name of tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate (CID 125425975) is tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)CCCCBr)CCC1.
What is the InChIKey of tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate?
The InChIKey is DRVHCLZCBXSPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29BrN2O3/c1-16(2,3)22-15(21)19-12-6-10-18(11-7-13-19)14(20)8-4-5-9-17/h4-13H2,1-3H3.
What are the key properties of tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate?
tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate has a molecular weight of 377.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-bromopentanoyl)-1,5-diazocane-1-carboxylate is sourced from PubChem (CID 125425975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).