[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate

C23H30BrNO3 — CID 4640016

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C23H30BrNO3/c1-16(7-8-17-5-3-2-4-6-17)25-20(26)14-28-21(27)22-10-18-9-19(11-22)13-23(24,12-18)15-22/h2-6,16,18-19H,7-15H2,1H3,(H,25,26)
InChIKeyUJSPHMZVIQEKNT-UHFFFAOYSA-N
MW448.40 g/mol
LogP4.40
Rot. Bonds7

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 4640016) has the molecular formula C23H30BrNO3 and a molecular weight of 448.40 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate
PubChem CID4640016
Molecular FormulaC23H30BrNO3
Molecular Weight448.40 g/mol
Exact Mass447.14
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C23H30BrNO3/c1-16(7-8-17-5-3-2-4-6-17)25-20(26)14-28-21(27)22-10-18-9-19(11-22)13-23(24,12-18)15-22/h2-6,16,18-19H,7-15H2,1H3,(H,25,26)
InChIKeyUJSPHMZVIQEKNT-UHFFFAOYSA-N
XLogP4.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 54.40
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] 3-hydroxyadamantane-1-carboxylate
CID 4844996
Methyl 2-(adamantanylcarbonylamino)-3-phenylpropanoate
CID 466382
2-Oxo-2-[(2-phenylethyl)amino]ethyl 1-adamantanecarboxylate
CID 3404486
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 4321190
[2-Oxo-2-(3-phenylpropylamino)ethyl] adamantane-1-carboxylate
CID 4437478
[2-[Benzyl(methyl)amino]-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 4075991
2-(Benzylamino)-2-oxoethyl 1-adamantanecarboxylate
CID 4251907
[2-Oxo-2-(1-phenylethylamino)ethyl] 3-bromoadamantane-1-carboxylate
CID 4530030
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
[2-(1-Adamantylamino)-2-oxoethyl] 3-phenylpropanoate
CID 3433290
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 4149976
[2-(Cyclohexylamino)-2-oxoethyl] 2,2-diphenylacetate
CID 2346979

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate (CID 4640016) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is UJSPHMZVIQEKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrNO3/c1-16(7-8-17-5-3-2-4-6-17)25-20(26)14-28-21(27)22-10-18-9-19(11-22)13-23(24,12-18)15-22/h2-6,16,18-19H,7-15H2,1H3,(H,25,26).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 448.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4640016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).