N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C9H16N4O3 — CID 145324239

IUPACN-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNCCONC(=O)C1CCC2CN1C(=O)N2
InChIInChI=1S/C9H16N4O3/c10-3-4-16-12-8(14)7-2-1-6-5-13(7)9(15)11-6/h6-7H,1-5,10H2,(H,11,15)(H,12,14)
InChIKeyCEVITBLGUSTTMI-UHFFFAOYSA-N
MW228.25 g/mol
LogP-1.45
Rot. Bonds4

About N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 145324239) has the molecular formula C9H16N4O3 and a molecular weight of 228.25 g/mol. Its IUPAC name is N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID145324239
Molecular FormulaC9H16N4O3
Molecular Weight228.25 g/mol
Exact Mass228.12
IUPAC NameN-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESNCCONC(=O)C1CCC2CN1C(=O)N2
InChIInChI=1S/C9H16N4O3/c10-3-4-16-12-8(14)7-2-1-6-5-13(7)9(15)11-6/h6-7H,1-5,10H2,(H,11,15)(H,12,14)
InChIKeyCEVITBLGUSTTMI-UHFFFAOYSA-N
XLogP-1.45
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 145324239) is N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is NCCONC(=O)C1CCC2CN1C(=O)N2.
What is the InChIKey of N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is CEVITBLGUSTTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O3/c10-3-4-16-12-8(14)7-2-1-6-5-13(7)9(15)11-6/h6-7H,1-5,10H2,(H,11,15)(H,12,14).
What are the key properties of N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 228.25 g/mol, XLogP of -1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 145324239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).