phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate

C13H16N2O2 — CID 123797784

IUPACphenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
SMILESO=C(Oc1ccccc1)N1CC=CCNCC1
InChIInChI=1S/C13H16N2O2/c16-13(17-12-6-2-1-3-7-12)15-10-5-4-8-14-9-11-15/h1-7,14H,8-11H2
InChIKeyZJJNZJLVLBPUDD-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.65
Rot. Bonds1

About phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate

phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate (PubChem CID 123797784) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate.

Molecular Properties

Compound Namephenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
PubChem CID123797784
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Namephenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
SMILESO=C(Oc1ccccc1)N1CC=CCNCC1
InChIInChI=1S/C13H16N2O2/c16-13(17-12-6-2-1-3-7-12)15-10-5-4-8-14-9-11-15/h1-7,14H,8-11H2
InChIKeyZJJNZJLVLBPUDD-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6E)-2,3,5,8-tetrahydro-1H-1,4-diazocin-4-yl]ethanone
CID 121370345
diphenyl diazinane-1,2-dicarboxylate
CID 139696788
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
phenyl 2-sulfanylideneimidazolidine-1-carboxylate
CID 139667776
phenyl 2-amino-2-methylpiperazine-1-carboxylate
CID 69325233
phenyl 4-phenoxypiperidine-1-carboxylate
CID 110396730
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
phenyl 3-methylidenepyrrolidine-1-carboxylate
CID 141203105
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784
benzhydryl piperazine-1-carboxylate
CID 69141758
phenyl 4-(methoxymethyl)piperidine-1-carboxylate
CID 63999252

Frequently Asked Questions

What is the IUPAC name of phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The IUPAC name of phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate (CID 123797784) is phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate.
What is the SMILES notation for phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The canonical SMILES for phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate is O=C(Oc1ccccc1)N1CC=CCNCC1.
What is the InChIKey of phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
The InChIKey is ZJJNZJLVLBPUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13(17-12-6-2-1-3-7-12)15-10-5-4-8-14-9-11-15/h1-7,14H,8-11H2.
What are the key properties of phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate?
phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate is sourced from PubChem (CID 123797784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).