3-(3-bromo-1-adamantyl)propanoic acid

C13H19BrO2 — CID 2802822

IUPAC3-(3-bromo-1-adamantyl)propanoic acid
SMILESO=C(O)CCC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C13H19BrO2/c14-13-6-9-3-10(7-13)5-12(4-9,8-13)2-1-11(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyFRKSRQAWMIEBEW-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.59
Rot. Bonds3

About 3-(3-bromo-1-adamantyl)propanoic acid

3-(3-bromo-1-adamantyl)propanoic acid (PubChem CID 2802822) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 3-(3-bromo-1-adamantyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-1-adamantyl)propanoic acid
PubChem CID2802822
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name3-(3-bromo-1-adamantyl)propanoic acid
SMILESO=C(O)CCC12CC3CC(CC(Br)(C3)C1)C2
InChIInChI=1S/C13H19BrO2/c14-13-6-9-3-10(7-13)5-12(4-9,8-13)2-1-11(15)16/h9-10H,1-8H2,(H,15,16)
InChIKeyFRKSRQAWMIEBEW-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.59
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

3-(3-bromo-1-adamantyl)propanoate
CID 3354667
3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid
CID 6928724
3-(1-bicyclo[2.2.1]heptanyl)propanoic acid
CID 70398631
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 98285029
2-(3-bromo-1-adamantyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 75455602
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102603283
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
3-[(1S,5R)-3-amino-5-(2-carboxyethyl)-1-adamantyl]propanoic acid;hydrochloride
CID 72702350
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
2-(3-bromo-1-adamantyl)-N-cyclopropyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60581422
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(5S,7S)-3-bromo-1-adamantyl]acetate
CID 21014102

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-adamantyl)propanoic acid?
The IUPAC name of 3-(3-bromo-1-adamantyl)propanoic acid (CID 2802822) is 3-(3-bromo-1-adamantyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-1-adamantyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-1-adamantyl)propanoic acid is O=C(O)CCC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-(3-bromo-1-adamantyl)propanoic acid?
The InChIKey is FRKSRQAWMIEBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c14-13-6-9-3-10(7-13)5-12(4-9,8-13)2-1-11(15)16/h9-10H,1-8H2,(H,15,16).
What are the key properties of 3-(3-bromo-1-adamantyl)propanoic acid?
3-(3-bromo-1-adamantyl)propanoic acid has a molecular weight of 287.20 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-adamantyl)propanoic acid is sourced from PubChem (CID 2802822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).