2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid

C12H17NO5 — CID 102689407

IUPAC2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)C2CCC(O2)C1=O)C(=O)O
InChIInChI=1S/C12H17NO5/c1-6(2)7(12(16)17)5-13-10(14)8-3-4-9(18-8)11(13)15/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyGQYNOMGNKSBNAY-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.26
Rot. Bonds4

About 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid

2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid (PubChem CID 102689407) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
PubChem CID102689407
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)C2CCC(O2)C1=O)C(=O)O
InChIInChI=1S/C12H17NO5/c1-6(2)7(12(16)17)5-13-10(14)8-3-4-9(18-8)11(13)15/h6-9H,3-5H2,1-2H3,(H,16,17)
InChIKeyGQYNOMGNKSBNAY-UHFFFAOYSA-N
XLogP0.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid (CID 102689407) is 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid is CC(C)C(CN1C(=O)C2CCC(O2)C1=O)C(=O)O.
What is the InChIKey of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid?
The InChIKey is GQYNOMGNKSBNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-6(2)7(12(16)17)5-13-10(14)8-3-4-9(18-8)11(13)15/h6-9H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid?
2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 102689407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).