2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide

C17H28BrNO — CID 7701038

IUPAC2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H28BrNO/c1-4-15(2,3)19-14(20)10-16-6-12-5-13(7-16)9-17(18,8-12)11-16/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-,13+,16?,17?
InChIKeyXVFHQRFFSLLDGJ-ZPVISIIKSA-N
MW342.32 g/mol
LogP4.42
Rot. Bonds4

About 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide

2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 7701038) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide
PubChem CID7701038
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H28BrNO/c1-4-15(2,3)19-14(20)10-16-6-12-5-13(7-16)9-17(18,8-12)11-16/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-,13+,16?,17?
InChIKeyXVFHQRFFSLLDGJ-ZPVISIIKSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide (CID 7701038) is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is XVFHQRFFSLLDGJ-ZPVISIIKSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-4-15(2,3)19-14(20)10-16-6-12-5-13(7-16)9-17(18,8-12)11-16/h12-13H,4-11H2,1-3H3,(H,19,20)/t12-,13+,16?,17?.
What are the key properties of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide?
2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 342.32 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 7701038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).