2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid

C11H13NO4 — CID 131984517

IUPAC2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2C3CCC(C3)[C@@H]2C1=O
InChIInChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5?,6?,8-,9+
InChIKeyVYOORNQXSKWLPQ-AOGJMABUSA-N
MW223.23 g/mol
LogP0.10
Rot. Bonds2

About 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid

2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid (PubChem CID 131984517) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
PubChem CID131984517
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@@H]2C3CCC(C3)[C@@H]2C1=O
InChIInChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5?,6?,8-,9+
InChIKeyVYOORNQXSKWLPQ-AOGJMABUSA-N
XLogP0.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.10
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 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
The IUPAC name of 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid (CID 131984517) is 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
The canonical SMILES for 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid is O=C(O)CN1C(=O)[C@@H]2C3CCC(C3)[C@@H]2C1=O.
What is the InChIKey of 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
The InChIKey is VYOORNQXSKWLPQ-AOGJMABUSA-N. The full InChI is InChI=1S/C11H13NO4/c13-7(14)4-12-10(15)8-5-1-2-6(3-5)9(8)11(12)16/h5-6,8-9H,1-4H2,(H,13,14)/t5?,6?,8-,9+.
What are the key properties of 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid?
2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid has a molecular weight of 223.23 g/mol, XLogP of 0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetic acid is sourced from PubChem (CID 131984517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).