tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate

C17H24N2O2 — CID 134612909

IUPACtert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C=C\CCCCN1c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-14-10-5-4-9-13-18(19)15-11-7-6-8-12-15/h6-8,10-12,14H,4-5,9,13H2,1-3H3/b14-10-
InChIKeyXGECDGFRGUEKKD-UVTDQMKNSA-N
MW288.39 g/mol
LogP4.34
Rot. Bonds1

About tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate

tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate (PubChem CID 134612909) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate
PubChem CID134612909
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Nametert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1/C=C\CCCCN1c1ccccc1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-14-10-5-4-9-13-18(19)15-11-7-6-8-12-15/h6-8,10-12,14H,4-5,9,13H2,1-3H3/b14-10-
InChIKeyXGECDGFRGUEKKD-UVTDQMKNSA-N
XLogP4.34
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate?
The IUPAC name of tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate (CID 134612909) is tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate?
The canonical SMILES for tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate is CC(C)(C)OC(=O)N1/C=C\CCCCN1c1ccccc1.
What is the InChIKey of tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate?
The InChIKey is XGECDGFRGUEKKD-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,3)21-16(20)19-14-10-5-4-9-13-18(19)15-11-7-6-8-12-15/h6-8,10-12,14H,4-5,9,13H2,1-3H3/b14-10-.
What are the key properties of tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate?
tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate has a molecular weight of 288.39 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7Z)-2-phenyl-3,4,5,6-tetrahydrodiazocine-1-carboxylate is sourced from PubChem (CID 134612909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).