tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate

C14H24N2O2 — CID 163570216

IUPACtert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate
SMILESCCC1=CC=CN(C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C14H24N2O2/c1-6-12-8-7-9-16(11-10-15(12)5)13(17)18-14(2,3)4/h7-9H,6,10-11H2,1-5H3
InChIKeyFYSANQJFUYCWEE-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate

tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate (PubChem CID 163570216) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate
PubChem CID163570216
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate
SMILESCCC1=CC=CN(C(=O)OC(C)(C)C)CCN1C
InChIInChI=1S/C14H24N2O2/c1-6-12-8-7-9-16(11-10-15(12)5)13(17)18-14(2,3)4/h7-9H,6,10-11H2,1-5H3
InChIKeyFYSANQJFUYCWEE-UHFFFAOYSA-N
XLogP2.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate (CID 163570216) is tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate is CCC1=CC=CN(C(=O)OC(C)(C)C)CCN1C.
What is the InChIKey of tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate?
The InChIKey is FYSANQJFUYCWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-6-12-8-7-9-16(11-10-15(12)5)13(17)18-14(2,3)4/h7-9H,6,10-11H2,1-5H3.
What are the key properties of tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate?
tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate has a molecular weight of 252.36 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-ethyl-4-methyl-2,3-dihydro-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 163570216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).