3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid

C13H19NO4 — CID 4157958

IUPAC3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
SMILESCC12CCC(C(=O)N(CCC(=O)O)C1=O)C2(C)C
InChIInChI=1S/C13H19NO4/c1-12(2)8-4-6-13(12,3)11(18)14(10(8)17)7-5-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyICQJEIKVPLFPAA-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds3

About 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid

3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid (PubChem CID 4157958) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
PubChem CID4157958
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
SMILESCC12CCC(C(=O)N(CCC(=O)O)C1=O)C2(C)C
InChIInChI=1S/C13H19NO4/c1-12(2)8-4-6-13(12,3)11(18)14(10(8)17)7-5-9(15)16/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyICQJEIKVPLFPAA-UHFFFAOYSA-N
XLogP1.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
The IUPAC name of 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid (CID 4157958) is 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid.
What is the SMILES notation for 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
The canonical SMILES for 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid is CC12CCC(C(=O)N(CCC(=O)O)C1=O)C2(C)C.
What is the InChIKey of 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
The InChIKey is ICQJEIKVPLFPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-12(2)8-4-6-13(12,3)11(18)14(10(8)17)7-5-9(15)16/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid?
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid is sourced from PubChem (CID 4157958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).