tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate

C15H21IN2O2 — CID 162741999

IUPACtert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(I)cc2)C1
InChIInChI=1S/C15H21IN2O2/c1-15(2,3)20-14(19)18-10-4-9-17(11-18)13-7-5-12(16)6-8-13/h5-8H,4,9-11H2,1-3H3
InChIKeyZYGDKPZTPZUEJO-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.70
Rot. Bonds1

About tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate

tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate (PubChem CID 162741999) has the molecular formula C15H21IN2O2 and a molecular weight of 388.25 g/mol. Its IUPAC name is tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate
PubChem CID162741999
Molecular FormulaC15H21IN2O2
Molecular Weight388.25 g/mol
Exact Mass388.06
IUPAC Nametert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccc(I)cc2)C1
InChIInChI=1S/C15H21IN2O2/c1-15(2,3)20-14(19)18-10-4-9-17(11-18)13-7-5-12(16)6-8-13/h5-8H,4,9-11H2,1-3H3
InChIKeyZYGDKPZTPZUEJO-UHFFFAOYSA-N
XLogP3.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(4-azidophenyl)-1,4-diazepane-1-carboxylate
CID 130228437
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4-[4-(2-amino-1-hydroxyethyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971954
tert-butyl 4-[4-[2-(dimethylamino)-2-oxoethyl]phenyl]-1,4-diazepane-1-carboxylate
CID 153455090
tert-butyl 4-[4-[2-(methylamino)propanoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 83971817

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate (CID 162741999) is tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccc(I)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate?
The InChIKey is ZYGDKPZTPZUEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O2/c1-15(2,3)20-14(19)18-10-4-9-17(11-18)13-7-5-12(16)6-8-13/h5-8H,4,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate?
tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate has a molecular weight of 388.25 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-iodophenyl)-1,3-diazinane-1-carboxylate is sourced from PubChem (CID 162741999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).