[3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate

C20H24BrNO4 — CID 155816952

IUPAC[3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate
SMILESO=C(OCC(O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1
InChIInChI=1S/C20H24BrNO4/c21-16-3-1-2-15(7-16)19(25)26-11-17(23)18(24)22-20-8-12-4-13(9-20)6-14(5-12)10-20/h1-3,7,12-14,17,23H,4-6,8-11H2,(H,22,24)
InChIKeyXNDSUMWZDZDHCK-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.05
Rot. Bonds5

About [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate

[3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate (PubChem CID 155816952) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate.

Molecular Properties

Compound Name[3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate
PubChem CID155816952
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Name[3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate
SMILESO=C(OCC(O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1
InChIInChI=1S/C20H24BrNO4/c21-16-3-1-2-15(7-16)19(25)26-11-17(23)18(24)22-20-8-12-4-13(9-20)6-14(5-12)10-20/h1-3,7,12-14,17,23H,4-6,8-11H2,(H,22,24)
InChIKeyXNDSUMWZDZDHCK-UHFFFAOYSA-N
XLogP3.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)ethyl 3-bromobenzoate
CID 585353
[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
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 8708674
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117
[2-(1-adamantylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204680
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260860
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 9320471
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
N-(1-adamantyl)-4-bromo-2-(hydroxymethyl)benzamide
CID 118215716

Frequently Asked Questions

What is the IUPAC name of [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate?
The IUPAC name of [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate (CID 155816952) is [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate.
What is the SMILES notation for [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate?
The canonical SMILES for [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate is O=C(OCC(O)C(=O)NC12CC3CC(CC(C3)C1)C2)c1cccc(Br)c1.
What is the InChIKey of [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate?
The InChIKey is XNDSUMWZDZDHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c21-16-3-1-2-15(7-16)19(25)26-11-17(23)18(24)22-20-8-12-4-13(9-20)6-14(5-12)10-20/h1-3,7,12-14,17,23H,4-6,8-11H2,(H,22,24).
What are the key properties of [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate?
[3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate has a molecular weight of 422.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-adamantylamino)-2-hydroxy-3-oxopropyl] 3-bromobenzoate is sourced from PubChem (CID 155816952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).