[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

C21H25BrO3 — CID 4218406

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1C
InChIInChI=1S/C21H25BrO3/c1-13-3-4-17(5-14(13)2)18(23)11-25-19(24)20-7-15-6-16(8-20)10-21(22,9-15)12-20/h3-5,15-16H,6-12H2,1-2H3
InChIKeyBLNDSOBGMGPPSP-UHFFFAOYSA-N
MW405.33 g/mol
LogP4.76
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (PubChem CID 4218406) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
PubChem CID4218406
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1C
InChIInChI=1S/C21H25BrO3/c1-13-3-4-17(5-14(13)2)18(23)11-25-19(24)20-7-15-6-16(8-20)10-21(22,9-15)12-20/h3-5,15-16H,6-12H2,1-2H3
InChIKeyBLNDSOBGMGPPSP-UHFFFAOYSA-N
XLogP4.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate
CID 5023291
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 2413062
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306487
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-hydroxyadamantane-1-carboxylate
CID 3908266
[2-(2,5-difluorophenyl)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 8789092
[2-(3-methylanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7833182
[2-(1-adamantyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 7793884
(2-amino-2-oxoethyl) (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 51460091
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98401636
[2-(3,4-dimethylphenyl)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2349048
[2-(methylamino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98306479
[2-(4-iodoanilino)-2-oxoethyl] (5S,7S)-3-bromoadamantane-1-carboxylate
CID 98590609

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate (CID 4218406) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is Cc1ccc(C(=O)COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
The InChIKey is BLNDSOBGMGPPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-13-3-4-17(5-14(13)2)18(23)11-25-19(24)20-7-15-6-16(8-20)10-21(22,9-15)12-20/h3-5,15-16H,6-12H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate has a molecular weight of 405.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 4218406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).