[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate

C9H12N2O5 — CID 19602493

IUPAC[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate
SMILESO=COCC(=O)NCC1CN2C(=O)CC2O1
InChIInChI=1S/C9H12N2O5/c12-5-15-4-7(13)10-2-6-3-11-8(14)1-9(11)16-6/h5-6,9H,1-4H2,(H,10,13)
InChIKeyMWCJQCZIAGYTSK-UHFFFAOYSA-N
MW228.20 g/mol
LogP-1.77
Rot. Bonds5

About [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate

[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate (PubChem CID 19602493) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate.

Molecular Properties

Compound Name[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate
PubChem CID19602493
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate
SMILESO=COCC(=O)NCC1CN2C(=O)CC2O1
InChIInChI=1S/C9H12N2O5/c12-5-15-4-7(13)10-2-6-3-11-8(14)1-9(11)16-6/h5-6,9H,1-4H2,(H,10,13)
InChIKeyMWCJQCZIAGYTSK-UHFFFAOYSA-N
XLogP-1.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-1.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate?
The IUPAC name of [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate (CID 19602493) is [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate.
What is the SMILES notation for [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate?
The canonical SMILES for [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate is O=COCC(=O)NCC1CN2C(=O)CC2O1.
What is the InChIKey of [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate?
The InChIKey is MWCJQCZIAGYTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5/c12-5-15-4-7(13)10-2-6-3-11-8(14)1-9(11)16-6/h5-6,9H,1-4H2,(H,10,13).
What are the key properties of [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate?
[2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate has a molecular weight of 228.20 g/mol, XLogP of -1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]ethyl] formate is sourced from PubChem (CID 19602493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).