3-(3-bromo-1-adamantyl)propanoate

C13H18BrO2- — CID 3354667

IUPAC3-(3-bromo-1-adamantyl)propanoate
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)/p-1
InChIKeyFRKSRQAWMIEBEW-UHFFFAOYSA-M
MW286.19 g/mol
LogP2.25
Rot. Bonds3

About 3-(3-bromo-1-adamantyl)propanoate

3-(3-bromo-1-adamantyl)propanoate (PubChem CID 3354667) has the molecular formula C13H18BrO2- and a molecular weight of 286.19 g/mol. Its IUPAC name is 3-(3-bromo-1-adamantyl)propanoate.

Molecular Properties

Compound Name3-(3-bromo-1-adamantyl)propanoate
PubChem CID3354667
Molecular FormulaC13H18BrO2-
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name3-(3-bromo-1-adamantyl)propanoate
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)/p-1
InChIKeyFRKSRQAWMIEBEW-UHFFFAOYSA-M
XLogP2.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-1-adamantyl)propanoic acid
CID 2802822
2-[(5R,7R)-3-bromo-1-adamantyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 98285029
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
2-(3-bromo-1-adamantyl)-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 75455602
3-[(5R,7R)-3-hydroxy-1-adamantyl]propanoic acid
CID 6928724
2-[(5S,7S)-3-bromo-1-adamantyl]-N-cyclooctylacetamide
CID 21268392
2-(3-bromo-1-adamantyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 102603283
2-[(5R,7R)-3-bromo-1-adamantyl]-N-(1,3-thiazol-2-yl)acetamide
CID 98125965
2-[(5R,7R)-3-bromo-1-adamantyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 100818351
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
methyl (2S)-2-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]-3-methylbutanoate
CID 6560086
4-[[2-[(5S,7R)-3-bromo-1-adamantyl]acetyl]amino]benzamide
CID 2370309

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-adamantyl)propanoate?
The IUPAC name of 3-(3-bromo-1-adamantyl)propanoate (CID 3354667) is 3-(3-bromo-1-adamantyl)propanoate.
What is the SMILES notation for 3-(3-bromo-1-adamantyl)propanoate?
The canonical SMILES for 3-(3-bromo-1-adamantyl)propanoate is O=C([O-])CCC12CC3CC(CC(Br)(C3)C1)C2.
What is the InChIKey of 3-(3-bromo-1-adamantyl)propanoate?
The InChIKey is FRKSRQAWMIEBEW-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(3-bromo-1-adamantyl)propanoate?
3-(3-bromo-1-adamantyl)propanoate has a molecular weight of 286.19 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-adamantyl)propanoate is sourced from PubChem (CID 3354667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).