2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

C11H12NO4- — CID 11880233

IUPAC2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESO=C([O-])CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](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)/p-1/t5-,6+,8-,9-/m1/s1
InChIKeyVYOORNQXSKWLPQ-HSLWUYEYSA-M
MW222.22 g/mol
LogP-1.23
Rot. Bonds2

About 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 11880233) has the molecular formula C11H12NO4- and a molecular weight of 222.22 g/mol. Its IUPAC name is 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Name2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID11880233
Molecular FormulaC11H12NO4-
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESO=C([O-])CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](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)/p-1/t5-,6+,8-,9-/m1/s1
InChIKeyVYOORNQXSKWLPQ-HSLWUYEYSA-M
XLogP-1.23
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-((3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoic acid
CID 1933963
4-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)butanoic acid
CID 315872
(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)acetic acid
CID 315867
2-[(1~{R},2~{R},6~{S},7~{S})-3,5-bis(oxidanylidene)-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]ethanoic acid
CID 40429129
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 25181259
2-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-3-methylbutanoic acid
CID 315870
2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)pentanedioic acid
CID 315873
2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 315874
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoic acid
CID 25181260
(2R)-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 1559877
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 1933962
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
CID 11972253

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 11880233) is 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is O=C([O-])CN1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1=O.
What is the InChIKey of 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is VYOORNQXSKWLPQ-HSLWUYEYSA-M. 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)/p-1/t5-,6+,8-,9-/m1/s1.
What are the key properties of 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 222.22 g/mol, XLogP of -1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 11880233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).