3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid

C11H15NO5 — CID 106108314

IUPAC3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
SMILESCOC(CN1C(=O)C2CCC(C2)C1=O)C(=O)O
InChIInChI=1S/C11H15NO5/c1-17-8(11(15)16)5-12-9(13)6-2-3-7(4-6)10(12)14/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyPIOWTOIKBXPDJG-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.13
Rot. Bonds4

About 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid

3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid (PubChem CID 106108314) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
PubChem CID106108314
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
SMILESCOC(CN1C(=O)C2CCC(C2)C1=O)C(=O)O
InChIInChI=1S/C11H15NO5/c1-17-8(11(15)16)5-12-9(13)6-2-3-7(4-6)10(12)14/h6-8H,2-5H2,1H3,(H,15,16)
InChIKeyPIOWTOIKBXPDJG-UHFFFAOYSA-N
XLogP-0.13
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
2-methoxy-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoic acid
CID 106108334
3-(2-aminobutyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103549504
3-(2,3-dihydroxypropyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552325
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
3-(5,6-difluoro-1,3-dioxoisoindol-2-yl)-2-methoxypropanoic acid
CID 106108327
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid
CID 103551477
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
4-[2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)ethyl]heptanoic acid
CID 103551492
2-methoxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)propanoic acid
CID 114144842
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551565
methyl 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methylamino)propanoate
CID 64829837

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid (CID 106108314) is 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid is COC(CN1C(=O)C2CCC(C2)C1=O)C(=O)O.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid?
The InChIKey is PIOWTOIKBXPDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-17-8(11(15)16)5-12-9(13)6-2-3-7(4-6)10(12)14/h6-8H,2-5H2,1H3,(H,15,16).
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid?
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid has a molecular weight of 241.24 g/mol, XLogP of -0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid is sourced from PubChem (CID 106108314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).