tert-butyl 4-methyl-1,5-diazocane-1-carboxylate

C12H24N2O2 — CID 82391173

IUPACtert-butyl 4-methyl-1,5-diazocane-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C12H24N2O2/c1-10-6-9-14(8-5-7-13-10)11(15)16-12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyQYMRNHNWAQKDPD-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.00
Rot. Bonds

About tert-butyl 4-methyl-1,5-diazocane-1-carboxylate

tert-butyl 4-methyl-1,5-diazocane-1-carboxylate (PubChem CID 82391173) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl 4-methyl-1,5-diazocane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-1,5-diazocane-1-carboxylate
PubChem CID82391173
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl 4-methyl-1,5-diazocane-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)CCCN1
InChIInChI=1S/C12H24N2O2/c1-10-6-9-14(8-5-7-13-10)11(15)16-12(2,3)4/h10,13H,5-9H2,1-4H3
InChIKeyQYMRNHNWAQKDPD-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-1,5-diazocane-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-1,5-diazocane-1-carboxylate (CID 82391173) is tert-butyl 4-methyl-1,5-diazocane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-1,5-diazocane-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-1,5-diazocane-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)CCCN1.
What is the InChIKey of tert-butyl 4-methyl-1,5-diazocane-1-carboxylate?
The InChIKey is QYMRNHNWAQKDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-10-6-9-14(8-5-7-13-10)11(15)16-12(2,3)4/h10,13H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-1,5-diazocane-1-carboxylate?
tert-butyl 4-methyl-1,5-diazocane-1-carboxylate has a molecular weight of 228.34 g/mol, XLogP of 2.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-1,5-diazocane-1-carboxylate is sourced from PubChem (CID 82391173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).