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Benzyl 4-methyl-5-oxo-1,4-diazepane-1-carboxylate

PubChem CID
59833300
Structure
Benzyl 4-methyl-5-oxo-1,4-diazepane-1-carboxylate_small.png
Benzyl 4-methyl-5-oxo-1,4-diazepane-1-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • benzyl 4-methyl-5-oxo-1,4-diazepane-1-carboxylate
  • 1359072-90-4
  • MFCD28347727
  • SCHEMBL12021864
  • AKOS030630029
Molecular Weight
262.30 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2012-08-20
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzyl 4-methyl-5-oxo-1,4-diazepane-1-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl 4-methyl-5-oxo-1,4-diazepane-1-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C14H18N2O3/c1-15-9-10-16(8-7-13(15)17)14(18)19-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

ZIASXLAHWGMUJC-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN1CCN(CCC1=O)C(=O)OCC2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C14H18N2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
262.30 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
0.8
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
262.13174244 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
262.13174244 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
49.9Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
327
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Information Sources

CONTENTS