[6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate

C13H20N2O5 — CID 19602496

IUPAC[6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate
SMILESO=COCCCCCC(=O)NCC1CN2C(=O)CC2O1
InChIInChI=1S/C13H20N2O5/c16-9-19-5-3-1-2-4-11(17)14-7-10-8-15-12(18)6-13(15)20-10/h9-10,13H,1-8H2,(H,14,17)
InChIKeyCSUABKNYTUCZFH-UHFFFAOYSA-N
MW284.31 g/mol
LogP-0.21
Rot. Bonds9

About [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate

[6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate (PubChem CID 19602496) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate.

Molecular Properties

Compound Name[6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate
PubChem CID19602496
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name[6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate
SMILESO=COCCCCCC(=O)NCC1CN2C(=O)CC2O1
InChIInChI=1S/C13H20N2O5/c16-9-19-5-3-1-2-4-11(17)14-7-10-8-15-12(18)6-13(15)20-10/h9-10,13H,1-8H2,(H,14,17)
InChIKeyCSUABKNYTUCZFH-UHFFFAOYSA-N
XLogP-0.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate?
The IUPAC name of [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate (CID 19602496) is [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate.
What is the SMILES notation for [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate?
The canonical SMILES for [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate is O=COCCCCCC(=O)NCC1CN2C(=O)CC2O1.
What is the InChIKey of [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate?
The InChIKey is CSUABKNYTUCZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c16-9-19-5-3-1-2-4-11(17)14-7-10-8-15-12(18)6-13(15)20-10/h9-10,13H,1-8H2,(H,14,17).
What are the key properties of [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate?
[6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate has a molecular weight of 284.31 g/mol, XLogP of -0.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate is sourced from PubChem (CID 19602496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).