[2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate

C21H26BrNO3 — CID 4530030

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H26BrNO3/c1-14(17-5-3-2-4-6-17)23-18(24)12-26-19(25)20-8-15-7-16(9-20)11-21(22,10-15)13-20/h2-6,14-16H,7-13H2,1H3,(H,23,24)
InChIKeyDNBSIUOZUWKDAY-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.14
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 4530030) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate
PubChem CID4530030
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate
SMILESCC(NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1
InChIInChI=1S/C21H26BrNO3/c1-14(17-5-3-2-4-6-17)23-18(24)12-26-19(25)20-8-15-7-16(9-20)11-21(22,10-15)13-20/h2-6,14-16H,7-13H2,1H3,(H,23,24)
InChIKeyDNBSIUOZUWKDAY-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(1-phenylethylamino)ethyl] cyclohexanecarboxylate
CID 4395063
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 4844996
Methyl 2-(adamantanylcarbonylamino)-3-phenylpropanoate
CID 466382
[2-(Benzylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 2365335
[2-Oxo-2-(1-phenylethylamino)ethyl] 3,3-diphenylpropanoate
CID 3253072
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
Methyl 4-[[[2-[2-(3-bromo-1-adamantyl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 4382082
[2-Oxo-2-(3-phenylpropylamino)ethyl] adamantane-1-carboxylate
CID 4437478
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate
CID 4640016
[2-[1-(4-Bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 24979249
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4075991
2-(Benzylamino)-2-oxoethyl 1-adamantanecarboxylate
CID 4251907

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate (CID 4530030) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate is CC(NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is DNBSIUOZUWKDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-14(17-5-3-2-4-6-17)23-18(24)12-26-19(25)20-8-15-7-16(9-20)11-21(22,10-15)13-20/h2-6,14-16H,7-13H2,1H3,(H,23,24).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 420.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4530030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).