methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate

C10H16N2O3 — CID 165463590

IUPACmethyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NC1CC2CNC(C2)C1
InChIInChI=1S/C10H16N2O3/c1-15-10(14)9(13)12-8-3-6-2-7(4-8)11-5-6/h6-8,11H,2-5H2,1H3,(H,12,13)
InChIKeyPLGNBEALQXUQAK-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.58
Rot. Bonds1

About methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate

methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate (PubChem CID 165463590) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate
PubChem CID165463590
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namemethyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate
SMILESCOC(=O)C(=O)NC1CC2CNC(C2)C1
InChIInChI=1S/C10H16N2O3/c1-15-10(14)9(13)12-8-3-6-2-7(4-8)11-5-6/h6-8,11H,2-5H2,1H3,(H,12,13)
InChIKeyPLGNBEALQXUQAK-UHFFFAOYSA-N
XLogP-0.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate?
The IUPAC name of methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate (CID 165463590) is methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate?
The canonical SMILES for methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate is COC(=O)C(=O)NC1CC2CNC(C2)C1.
What is the InChIKey of methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate?
The InChIKey is PLGNBEALQXUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-15-10(14)9(13)12-8-3-6-2-7(4-8)11-5-6/h6-8,11H,2-5H2,1H3,(H,12,13).
What are the key properties of methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate?
methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate has a molecular weight of 212.25 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-azabicyclo[3.2.1]octan-3-ylamino)-2-oxoacetate is sourced from PubChem (CID 165463590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).