tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate

C12H22N2O2 — CID 66727185

IUPACtert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC=CCN1
InChIInChI=1S/C12H22N2O2/c1-10-9-14(8-6-5-7-13-10)11(15)16-12(2,3)4/h5-6,10,13H,7-9H2,1-4H3/t10-/m1/s1
InChIKeyFMZXOPYJCQMAKL-SNVBAGLBSA-N
MW226.32 g/mol
LogP1.77
Rot. Bonds

About tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate

tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate (PubChem CID 66727185) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
PubChem CID66727185
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CC=CCN1
InChIInChI=1S/C12H22N2O2/c1-10-9-14(8-6-5-7-13-10)11(15)16-12(2,3)4/h5-6,10,13H,7-9H2,1-4H3/t10-/m1/s1
InChIKeyFMZXOPYJCQMAKL-SNVBAGLBSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate (CID 66727185) is tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CC=CCN1.
What is the InChIKey of tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The InChIKey is FMZXOPYJCQMAKL-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10-9-14(8-6-5-7-13-10)11(15)16-12(2,3)4/h5-6,10,13H,7-9H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate is sourced from PubChem (CID 66727185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).