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

C16H22N2O3 — CID 98307452

IUPAC2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H22N2O3/c1-9(2)5-6-17-12(19)8-18-15(20)13-10-3-4-11(7-10)14(13)16(18)21/h3-4,9-11,13-14H,5-8H2,1-2H3,(H,17,19)/t10-,11-,13-,14+/m0/s1
InChIKeyGWGUPRHKKJJNRE-AUZPSNTRSA-N
MW290.36 g/mol
LogP0.96
Rot. Bonds5

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

2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide (PubChem CID 98307452) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
PubChem CID98307452
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide
SMILESCC(C)CCNC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C16H22N2O3/c1-9(2)5-6-17-12(19)8-18-15(20)13-10-3-4-11(7-10)14(13)16(18)21/h3-4,9-11,13-14H,5-8H2,1-2H3,(H,17,19)/t10-,11-,13-,14+/m0/s1
InChIKeyGWGUPRHKKJJNRE-AUZPSNTRSA-N
XLogP0.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide (CID 98307452) is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide?
The InChIKey is GWGUPRHKKJJNRE-AUZPSNTRSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-9(2)5-6-17-12(19)8-18-15(20)13-10-3-4-11(7-10)14(13)16(18)21/h3-4,9-11,13-14H,5-8H2,1-2H3,(H,17,19)/t10-,11-,13-,14+/m0/s1.
What are the key properties of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide?
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide has a molecular weight of 290.36 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 98307452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).