(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate

C16H25N3O6 — CID 70345548

IUPAC(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)OCC1CN2C(=O)CC2O1
InChIInChI=1S/C16H25N3O6/c1-10(20)17-6-4-3-5-13(18-11(2)21)16(23)24-9-12-8-19-14(22)7-15(19)25-12/h12-13,15H,3-9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyXOSZLEBCYQYXBJ-UHFFFAOYSA-N
MW355.39 g/mol
LogP-0.70
Rot. Bonds9

About (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate

(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate (PubChem CID 70345548) has the molecular formula C16H25N3O6 and a molecular weight of 355.39 g/mol. Its IUPAC name is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate.

Molecular Properties

Compound Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate
PubChem CID70345548
Molecular FormulaC16H25N3O6
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate
SMILESCC(=O)NCCCCC(NC(C)=O)C(=O)OCC1CN2C(=O)CC2O1
InChIInChI=1S/C16H25N3O6/c1-10(20)17-6-4-3-5-13(18-11(2)21)16(23)24-9-12-8-19-14(22)7-15(19)25-12/h12-13,15H,3-9H2,1-2H3,(H,17,20)(H,18,21)
InChIKeyXOSZLEBCYQYXBJ-UHFFFAOYSA-N
XLogP-0.70
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate?
The IUPAC name of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate (CID 70345548) is (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate.
What is the SMILES notation for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate?
The canonical SMILES for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate is CC(=O)NCCCCC(NC(C)=O)C(=O)OCC1CN2C(=O)CC2O1.
What is the InChIKey of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate?
The InChIKey is XOSZLEBCYQYXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O6/c1-10(20)17-6-4-3-5-13(18-11(2)21)16(23)24-9-12-8-19-14(22)7-15(19)25-12/h12-13,15H,3-9H2,1-2H3,(H,17,20)(H,18,21).
What are the key properties of (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate?
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate has a molecular weight of 355.39 g/mol, XLogP of -0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2,6-diacetamidohexanoate is sourced from PubChem (CID 70345548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).