tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate

C14H20N2O2 — CID 16740691

IUPACtert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-10-6-9-15-11-7-4-5-8-12(11)16/h4-5,7-8,15H,6,9-10H2,1-3H3
InChIKeyILSLJZOITJMIFR-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.24
Rot. Bonds

About tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate

tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate (PubChem CID 16740691) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate
PubChem CID16740691
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-10-6-9-15-11-7-4-5-8-12(11)16/h4-5,7-8,15H,6,9-10H2,1-3H3
InChIKeyILSLJZOITJMIFR-UHFFFAOYSA-N
XLogP3.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate (CID 16740691) is tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCNc2ccccc21.
What is the InChIKey of tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate?
The InChIKey is ILSLJZOITJMIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-10-6-9-15-11-7-4-5-8-12(11)16/h4-5,7-8,15H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate?
tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 3.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2,3,4-tetrahydro-1,5-benzodiazepine-5-carboxylate is sourced from PubChem (CID 16740691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).