N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide

C18H26N2O3 — CID 98232935

IUPACN-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
SMILESC[C@@H](N(C)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-10(18(2,3)4)19(5)13(21)9-20-16(22)14-11-6-7-12(8-11)15(14)17(20)23/h6-7,10-12,14-15H,8-9H2,1-5H3/t10-,11+,12+,14-,15+/m1/s1
InChIKeyPXFIZWQULMESTR-NUNXZZDCSA-N
MW318.42 g/mol
LogP1.69
Rot. Bonds3

About N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide

N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide (PubChem CID 98232935) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
PubChem CID98232935
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
SMILESC[C@@H](N(C)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(C)(C)C
InChIInChI=1S/C18H26N2O3/c1-10(18(2,3)4)19(5)13(21)9-20-16(22)14-11-6-7-12(8-11)15(14)17(20)23/h6-7,10-12,14-15H,8-9H2,1-5H3/t10-,11+,12+,14-,15+/m1/s1
InChIKeyPXFIZWQULMESTR-NUNXZZDCSA-N
XLogP1.69
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
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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Related Compounds

2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]acetamide
CID 124778070
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methyl-N-(3-propan-2-ylphenyl)acetamide
CID 98473166
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98423828
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
4-[(dimethylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24840615
2-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 91653717
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98054646
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylpropyl)acetamide
CID 98869412
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2-hydroxyphenyl)methyl]-N-methylacetamide
CID 98457686
(2R)-2-[[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]amino]propanoic acid
CID 98147880
N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 99860174

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The IUPAC name of N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide (CID 98232935) is N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide is C[C@@H](N(C)C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)C(C)(C)C.
What is the InChIKey of N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The InChIKey is PXFIZWQULMESTR-NUNXZZDCSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-10(18(2,3)4)19(5)13(21)9-20-16(22)14-11-6-7-12(8-11)15(14)17(20)23/h6-7,10-12,14-15H,8-9H2,1-5H3/t10-,11+,12+,14-,15+/m1/s1.
What are the key properties of N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide has a molecular weight of 318.42 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3-dimethylbutan-2-yl]-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide is sourced from PubChem (CID 98232935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).