2-(1-adamantyl)-2-bromoacetic acid

C12H17BrO2 — CID 2769715

IUPAC2-(1-adamantyl)-2-bromoacetic acid
SMILESO=C(O)C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17BrO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2,(H,14,15)
InChIKeyGQBVPWDPTCICNW-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.05
Rot. Bonds2

About 2-(1-adamantyl)-2-bromoacetic acid

2-(1-adamantyl)-2-bromoacetic acid (PubChem CID 2769715) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-bromoacetic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-2-bromoacetic acid
PubChem CID2769715
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name2-(1-adamantyl)-2-bromoacetic acid
SMILESO=C(O)C(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17BrO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2,(H,14,15)
InChIKeyGQBVPWDPTCICNW-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)propanedioic acid;methane
CID 158035094
2-bromo-2-(2-methyl-1-adamantyl)acetic acid
CID 87461971
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912
2-(1-adamantyl)but-3-ynoic acid
CID 23219350
2-(1-adamantyl)-3-aminobutanedioic acid
CID 20976630
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
2-(1-adamantyl)-2-bromo-N-tritylacetamide
CID 12014375
2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
(2S)-2-acetamido-2-(1-adamantyl)acetic acid
CID 11253749
2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
CID 170199454
2-(1-adamantyl)-2-[dimethyl-tris(trimethylsilyl)silylsilyl]acetic acid
CID 14641002

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-bromoacetic acid?
The IUPAC name of 2-(1-adamantyl)-2-bromoacetic acid (CID 2769715) is 2-(1-adamantyl)-2-bromoacetic acid.
What is the SMILES notation for 2-(1-adamantyl)-2-bromoacetic acid?
The canonical SMILES for 2-(1-adamantyl)-2-bromoacetic acid is O=C(O)C(Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2-bromoacetic acid?
The InChIKey is GQBVPWDPTCICNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6H2,(H,14,15).
What are the key properties of 2-(1-adamantyl)-2-bromoacetic acid?
2-(1-adamantyl)-2-bromoacetic acid has a molecular weight of 273.17 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-bromoacetic acid is sourced from PubChem (CID 2769715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).