[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate

C22H28BrNO4 — CID 32736381

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate
SMILESCOc1ccccc1CNC(=O)COC(=O)[C@@H](Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28BrNO4/c1-27-18-5-3-2-4-17(18)12-24-19(25)13-28-21(26)20(23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16,20H,6-13H2,1H3,(H,24,25)/t14?,15?,16?,20-,22?/m1/s1
InChIKeyJQTNLQQEJLCITN-AIRYCRCHSA-N
MW450.37 g/mol
LogP3.83
Rot. Bonds7

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate (PubChem CID 32736381) has the molecular formula C22H28BrNO4 and a molecular weight of 450.37 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate
PubChem CID32736381
Molecular FormulaC22H28BrNO4
Molecular Weight450.37 g/mol
Exact Mass449.12
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate
SMILESCOc1ccccc1CNC(=O)COC(=O)[C@@H](Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H28BrNO4/c1-27-18-5-3-2-4-17(18)12-24-19(25)13-28-21(26)20(23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16,20H,6-13H2,1H3,(H,24,25)/t14?,15?,16?,20-,22?/m1/s1
InChIKeyJQTNLQQEJLCITN-AIRYCRCHSA-N
XLogP3.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] cyclobutanecarboxylate
CID 8019538
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9270327
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312
2-(2-ethylphenoxy)-N-[(2-methoxyphenyl)methyl]acetamide
CID 2709267
N-[(2-methoxyphenyl)methyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978023
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536203
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905581
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8877888
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(4-tert-butylphenoxy)propanoate
CID 8984965
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2714935
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 8002848

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate (CID 32736381) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate is COc1ccccc1CNC(=O)COC(=O)[C@@H](Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate?
The InChIKey is JQTNLQQEJLCITN-AIRYCRCHSA-N. The full InChI is InChI=1S/C22H28BrNO4/c1-27-18-5-3-2-4-17(18)12-24-19(25)13-28-21(26)20(23)22-9-14-6-15(10-22)8-16(7-14)11-22/h2-5,14-16,20H,6-13H2,1H3,(H,24,25)/t14?,15?,16?,20-,22?/m1/s1.
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate has a molecular weight of 450.37 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-(1-adamantyl)-2-bromoacetate is sourced from PubChem (CID 32736381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).