[2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate

C20H24BrNO3 — CID 5196230

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24BrNO3/c21-17-3-1-13(2-4-17)8-19(24)25-12-18(23)22-20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,14-16H,5-12H2,(H,22,23)
InChIKeyMJTDEIRBPMZZFK-UHFFFAOYSA-N
MW406.32 g/mol
LogP3.62
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate

[2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate (PubChem CID 5196230) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
PubChem CID5196230
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate
SMILESO=C(COC(=O)Cc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H24BrNO3/c21-17-3-1-13(2-4-17)8-19(24)25-12-18(23)22-20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,14-16H,5-12H2,(H,22,23)
InChIKeyMJTDEIRBPMZZFK-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate (CID 5196230) is [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate is O=C(COC(=O)Cc1ccc(Br)cc1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
The InChIKey is MJTDEIRBPMZZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3/c21-17-3-1-13(2-4-17)8-19(24)25-12-18(23)22-20-9-14-5-15(10-20)7-16(6-14)11-20/h1-4,14-16H,5-12H2,(H,22,23).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate?
[2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate has a molecular weight of 406.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 2-(4-bromophenyl)acetate is sourced from PubChem (CID 5196230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).