2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid

C16H19NO4 — CID 81164875

IUPAC2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CN2C(=O)C3C4C=CC(C4)C3C2=O)CCC1
InChIInChI=1S/C16H19NO4/c18-11(19)7-16(4-1-5-16)8-17-14(20)12-9-2-3-10(6-9)13(12)15(17)21/h2-3,9-10,12-13H,1,4-8H2,(H,18,19)
InChIKeyKMLKIHLEHFKNIU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.44
Rot. Bonds4

About 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid

2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid (PubChem CID 81164875) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid
PubChem CID81164875
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CN2C(=O)C3C4C=CC(C4)C3C2=O)CCC1
InChIInChI=1S/C16H19NO4/c18-11(19)7-16(4-1-5-16)8-17-14(20)12-9-2-3-10(6-9)13(12)15(17)21/h2-3,9-10,12-13H,1,4-8H2,(H,18,19)
InChIKeyKMLKIHLEHFKNIU-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid (CID 81164875) is 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid is O=C(O)CC1(CN2C(=O)C3C4C=CC(C4)C3C2=O)CCC1.
What is the InChIKey of 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid?
The InChIKey is KMLKIHLEHFKNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-11(19)7-16(4-1-5-16)8-17-14(20)12-9-2-3-10(6-9)13(12)15(17)21/h2-3,9-10,12-13H,1,4-8H2,(H,18,19).
What are the key properties of 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid?
2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81164875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).