2-(1-adamantyl)ethyl 3-bromobenzoate

C19H23BrO2 — CID 585353

IUPAC2-(1-adamantyl)ethyl 3-bromobenzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1
InChIInChI=1S/C19H23BrO2/c20-17-3-1-2-16(9-17)18(21)22-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h1-3,9,13-15H,4-8,10-12H2
InChIKeyVFBMYLZULMICRU-UHFFFAOYSA-N
MW363.30 g/mol
LogP5.21
Rot. Bonds4

About 2-(1-adamantyl)ethyl 3-bromobenzoate

2-(1-adamantyl)ethyl 3-bromobenzoate (PubChem CID 585353) has the molecular formula C19H23BrO2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl 3-bromobenzoate.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl 3-bromobenzoate
PubChem CID585353
Molecular FormulaC19H23BrO2
Molecular Weight363.30 g/mol
Exact Mass362.09
IUPAC Name2-(1-adamantyl)ethyl 3-bromobenzoate
SMILESO=C(OCCC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1
InChIInChI=1S/C19H23BrO2/c20-17-3-1-2-16(9-17)18(21)22-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h1-3,9,13-15H,4-8,10-12H2
InChIKeyVFBMYLZULMICRU-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.30
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117
2-O-[2-(1-adamantyl)ethyl] 1-O-propyl benzene-1,2-dicarboxylate
CID 6423772
3-O-(1-adamantylmethyl) 1-O-heptyl benzene-1,3-dicarboxylate
CID 91715170
[3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate
CID 155816952
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662984
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-bromobenzoate
CID 7662974
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
2-(1-adamantyl)ethyl N-(4-bromophenyl)carbamate
CID 58149769
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
propyl 3-bromobenzoate;sulfuryl dichloride
CID 174381854
2-[tert-butyl(methyl)amino]ethyl 3-bromobenzoate
CID 659599

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl 3-bromobenzoate?
The IUPAC name of 2-(1-adamantyl)ethyl 3-bromobenzoate (CID 585353) is 2-(1-adamantyl)ethyl 3-bromobenzoate.
What is the SMILES notation for 2-(1-adamantyl)ethyl 3-bromobenzoate?
The canonical SMILES for 2-(1-adamantyl)ethyl 3-bromobenzoate is O=C(OCCC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1.
What is the InChIKey of 2-(1-adamantyl)ethyl 3-bromobenzoate?
The InChIKey is VFBMYLZULMICRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO2/c20-17-3-1-2-16(9-17)18(21)22-5-4-19-10-13-6-14(11-19)8-15(7-13)12-19/h1-3,9,13-15H,4-8,10-12H2.
What are the key properties of 2-(1-adamantyl)ethyl 3-bromobenzoate?
2-(1-adamantyl)ethyl 3-bromobenzoate has a molecular weight of 363.30 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl 3-bromobenzoate is sourced from PubChem (CID 585353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).