2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid

C13H17NO6 — CID 103551568

IUPAC2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(C(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H17NO6/c1-20-10(15)5-4-9(13(18)19)14-11(16)7-2-3-8(6-7)12(14)17/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyWNBCVMIXCFYAKN-UHFFFAOYSA-N
MW283.28 g/mol
LogP0.18
Rot. Bonds5

About 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid (PubChem CID 103551568) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
PubChem CID103551568
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(C(=O)O)N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H17NO6/c1-20-10(15)5-4-9(13(18)19)14-11(16)7-2-3-8(6-7)12(14)17/h7-9H,2-6H2,1H3,(H,18,19)
InChIKeyWNBCVMIXCFYAKN-UHFFFAOYSA-N
XLogP0.18
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid with MolForge

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Related Compounds

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-2-methoxypropanoic acid
CID 106108314
(2S)-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)-5-methoxy-5-oxopentanoic acid
CID 168713239
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-3,3-dimethylbutanoic acid
CID 103551477
3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551565
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid
CID 114512304
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-5-methoxypentanoic acid
CID 103979363
2-[(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl]pentanoic acid
CID 103551504
(2S)-5-methoxy-5-oxo-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pentanoic acid
CID 168680322
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
(2S)-2-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824278

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid (CID 103551568) is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(C(=O)O)N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid?
The InChIKey is WNBCVMIXCFYAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-20-10(15)5-4-9(13(18)19)14-11(16)7-2-3-8(6-7)12(14)17/h7-9H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid?
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid has a molecular weight of 283.28 g/mol, XLogP of 0.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 103551568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).