2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide

C16H26BrNO — CID 7914409

IUPAC2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H26BrNO/c1-14(2,3)18-13(19)9-15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+,15?,16?
InChIKeyYNLJLRWXJALECR-RJAIZQQDSA-N
MW328.29 g/mol
LogP4.03
Rot. Bonds2

About 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide

2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide (PubChem CID 7914409) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide
PubChem CID7914409
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C16H26BrNO/c1-14(2,3)18-13(19)9-15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+,15?,16?
InChIKeyYNLJLRWXJALECR-RJAIZQQDSA-N
XLogP4.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide?
The IUPAC name of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide (CID 7914409) is 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide is CC(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-tert-butylacetamide?
The InChIKey is YNLJLRWXJALECR-RJAIZQQDSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-14(2,3)18-13(19)9-15-5-11-4-12(6-15)8-16(17,7-11)10-15/h11-12H,4-10H2,1-3H3,(H,18,19)/t11-,12+,15?,16?.
What are the key properties of 2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide?
2-[(5S,7R)-3-bromo-1-adamantyl]-N-tert-butylacetamide has a molecular weight of 328.29 g/mol, XLogP of 4.03, 2 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-tert-butylacetamide is sourced from PubChem (CID 7914409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).