3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid

C14H21NO5 — CID 102689522

IUPAC3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C14H21NO5/c1-14(2,3)7-8(6-11(16)17)15-12(18)9-4-5-10(20-9)13(15)19/h8-10H,4-7H2,1-3H3,(H,16,17)
InChIKeyPUWYASAIZJCFCE-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.18
Rot. Bonds4

About 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid

3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid (PubChem CID 102689522) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
PubChem CID102689522
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)N1C(=O)C2CCC(O2)C1=O
InChIInChI=1S/C14H21NO5/c1-14(2,3)7-8(6-11(16)17)15-12(18)9-4-5-10(20-9)13(15)19/h8-10H,4-7H2,1-3H3,(H,16,17)
InChIKeyPUWYASAIZJCFCE-UHFFFAOYSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.18
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 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid (CID 102689522) is 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)N1C(=O)C2CCC(O2)C1=O.
What is the InChIKey of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid?
The InChIKey is PUWYASAIZJCFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)7-8(6-11(16)17)15-12(18)9-4-5-10(20-9)13(15)19/h8-10H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid?
3-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid has a molecular weight of 283.32 g/mol, XLogP of 1.18, 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-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 102689522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).