2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide

C15H21NO3S — CID 122413678

IUPAC2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide
SMILESCCC(C)(C)C(=O)NC(=S)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H21NO3S/c1-4-15(2,3)14(18)16-12(20)10-7-5-8-9(6-7)13(17)19-11(8)10/h7-11H,4-6H2,1-3H3,(H,16,18,20)
InChIKeyGWCPYOLIDOGIGI-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.06
Rot. Bonds3

About 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide

2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide (PubChem CID 122413678) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide
PubChem CID122413678
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide
SMILESCCC(C)(C)C(=O)NC(=S)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H21NO3S/c1-4-15(2,3)14(18)16-12(20)10-7-5-8-9(6-7)13(17)19-11(8)10/h7-11H,4-6H2,1-3H3,(H,16,18,20)
InChIKeyGWCPYOLIDOGIGI-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide with MolForge

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Related Compounds

ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
2-(2-methylprop-2-enoyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 101452414
2-[4-oxo-4-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]butoxy]ethyl 2,2-dimethylbutanoate
CID 59866988
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) cyclohexane-1,2-dicarboxylate
CID 118084913
[(1S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2-methylidenebutanoate
CID 122605939
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-amino-2,4-dimethyl-2-(2-methylbutan-2-yl)hexanoate
CID 123232360
[(3R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 163442317
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,3-diiodo-2-methylpropanoate
CID 153151173
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
2-(silylmethoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 123804126
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
CID 58195706

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide?
The IUPAC name of 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide (CID 122413678) is 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide.
What is the SMILES notation for 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide?
The canonical SMILES for 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide is CCC(C)(C)C(=O)NC(=S)C1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide?
The InChIKey is GWCPYOLIDOGIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-4-15(2,3)14(18)16-12(20)10-7-5-8-9(6-7)13(17)19-11(8)10/h7-11H,4-6H2,1-3H3,(H,16,18,20).
What are the key properties of 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide?
2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide has a molecular weight of 295.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carbothioyl)butanamide is sourced from PubChem (CID 122413678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).