(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate

C16H21NO4 — CID 59815494

IUPAC(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1OC(=O)C2C3CC(OC(=O)C(C)(C)CC)C(C3)C12
InChIInChI=1S/C16H21NO4/c1-5-16(2,3)15(19)20-10-7-8-6-9(10)12-11(8)14(18)21-13(12)17-4/h8-13H,5-7H2,1-3H3
InChIKeyQWTQFZYVPTXFIM-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.41
Rot. Bonds3

About (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate

(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate (PubChem CID 59815494) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
PubChem CID59815494
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
SMILES[C-]#[N+]C1OC(=O)C2C3CC(OC(=O)C(C)(C)CC)C(C3)C12
InChIInChI=1S/C16H21NO4/c1-5-16(2,3)15(19)20-10-7-8-6-9(10)12-11(8)14(18)21-13(12)17-4/h8-13H,5-7H2,1-3H3
InChIKeyQWTQFZYVPTXFIM-UHFFFAOYSA-N
XLogP2.41
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate 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

(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate
CID 18336307
(4-isocyano-3-methyl-5-oxooxolan-2-yl) 2,2-dimethylbutanoate
CID 59815491
methoxymethanol;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2,2-dimethylbutanoate
CID 158143407
[2-[(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 89115462
[4-(1-adamantyl)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 2,2-dimethylbutanoate
CID 90164696
[5,6-bis(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 71004666
[5-cyano-6-isocyano-3-(2-oxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate
CID 59815466
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
(9-ethoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methoxy-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate
CID 159781682
(4-chloro-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 20627264
(5-cyano-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 59815472
(3-methyl-2-oxooxan-4-yl) 2,2-dimethylbutanoate
CID 167550898

Frequently Asked Questions

What is the IUPAC name of (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
The IUPAC name of (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate (CID 59815494) is (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate is [C-]#[N+]C1OC(=O)C2C3CC(OC(=O)C(C)(C)CC)C(C3)C12.
What is the InChIKey of (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
The InChIKey is QWTQFZYVPTXFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-5-16(2,3)15(19)20-10-7-8-6-9(10)12-11(8)14(18)21-13(12)17-4/h8-13H,5-7H2,1-3H3.
What are the key properties of (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate?
(5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate has a molecular weight of 291.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-isocyano-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59815494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).