3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid

C13H19NO4 — CID 6595773

IUPAC3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CCC(=O)O)C2=O
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)/t8-,13-/m0/s1
InChIKeyICQJEIKVPLFPAA-SDBXPKJASA-N
MW253.30 g/mol
LogP1.27
Rot. Bonds3

About 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid

3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid (PubChem CID 6595773) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid
PubChem CID6595773
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid
SMILESCC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CCC(=O)O)C2=O
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)/t8-,13-/m0/s1
InChIKeyICQJEIKVPLFPAA-SDBXPKJASA-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-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
The IUPAC name of 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid (CID 6595773) is 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
The canonical SMILES for 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid is CC1(C)[C@H]2CC[C@@]1(C)C(=O)N(CCC(=O)O)C2=O.
What is the InChIKey of 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
The InChIKey is ICQJEIKVPLFPAA-SDBXPKJASA-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)/t8-,13-/m0/s1.
What are the key properties of 3-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid?
3-[(1R,5R)-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-[(1R,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]propanoic acid is sourced from PubChem (CID 6595773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).