2-(1-adamantyl)-2-bromo-N-tritylacetamide

C31H32BrNO — CID 12014375

IUPAC2-(1-adamantyl)-2-bromo-N-tritylacetamide
SMILESO=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H32BrNO/c32-28(30-19-22-16-23(20-30)18-24(17-22)21-30)29(34)33-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28H,16-21H2,(H,33,34)
InChIKeyYMDBYMZRCNGRKS-UHFFFAOYSA-N
MW514.51 g/mol
LogP7.07
Rot. Bonds6

About 2-(1-adamantyl)-2-bromo-N-tritylacetamide

2-(1-adamantyl)-2-bromo-N-tritylacetamide (PubChem CID 12014375) has the molecular formula C31H32BrNO and a molecular weight of 514.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-bromo-N-tritylacetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-2-bromo-N-tritylacetamide
PubChem CID12014375
Molecular FormulaC31H32BrNO
Molecular Weight514.51 g/mol
Exact Mass513.17
IUPAC Name2-(1-adamantyl)-2-bromo-N-tritylacetamide
SMILESO=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H32BrNO/c32-28(30-19-22-16-23(20-30)18-24(17-22)21-30)29(34)33-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28H,16-21H2,(H,33,34)
InChIKeyYMDBYMZRCNGRKS-UHFFFAOYSA-N
XLogP7.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.51
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-bromo-N-tritylacetamide?
The IUPAC name of 2-(1-adamantyl)-2-bromo-N-tritylacetamide (CID 12014375) is 2-(1-adamantyl)-2-bromo-N-tritylacetamide.
What is the SMILES notation for 2-(1-adamantyl)-2-bromo-N-tritylacetamide?
The canonical SMILES for 2-(1-adamantyl)-2-bromo-N-tritylacetamide is O=C(NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2-bromo-N-tritylacetamide?
The InChIKey is YMDBYMZRCNGRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32BrNO/c32-28(30-19-22-16-23(20-30)18-24(17-22)21-30)29(34)33-31(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-15,22-24,28H,16-21H2,(H,33,34).
What are the key properties of 2-(1-adamantyl)-2-bromo-N-tritylacetamide?
2-(1-adamantyl)-2-bromo-N-tritylacetamide has a molecular weight of 514.51 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-bromo-N-tritylacetamide is sourced from PubChem (CID 12014375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).