2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid

C18H21BrO3 — CID 90933160

IUPAC2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid
SMILESO=C(O)CC1(O)C2CC3CC(C2)CC1(c1cccc(Br)c1)C3
InChIInChI=1S/C18H21BrO3/c19-15-3-1-2-13(7-15)17-8-11-4-12(9-17)6-14(5-11)18(17,22)10-16(20)21/h1-3,7,11-12,14,22H,4-6,8-10H2,(H,20,21)
InChIKeyPJYNFPVZOPOKSD-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.73
Rot. Bonds3

About 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid

2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid (PubChem CID 90933160) has the molecular formula C18H21BrO3 and a molecular weight of 365.27 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid
PubChem CID90933160
Molecular FormulaC18H21BrO3
Molecular Weight365.27 g/mol
Exact Mass364.07
IUPAC Name2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid
SMILESO=C(O)CC1(O)C2CC3CC(C2)CC1(c1cccc(Br)c1)C3
InChIInChI=1S/C18H21BrO3/c19-15-3-1-2-13(7-15)17-8-11-4-12(9-17)6-14(5-11)18(17,22)10-16(20)21/h1-3,7,11-12,14,22H,4-6,8-10H2,(H,20,21)
InChIKeyPJYNFPVZOPOKSD-UHFFFAOYSA-N
XLogP3.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
1,3-bis(3-bromophenyl)adamantane
CID 13449972
2-[(3-bromophenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 44554418
N'-[2-(1-adamantyl)acetyl]-3-bromobenzohydrazide
CID 40596742
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117
2-(1-adamantyl)-N-[2-(3-bromoanilino)-2-oxoethyl]acetamide
CID 9341253
2-(1-adamantyl)ethyl 3-bromobenzoate
CID 585353
2-(1-adamantylmethyl)benzene-1,3-dicarboxylic acid
CID 174594523
2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid
CID 59337180
2-[1-[(3-bromophenyl)carbamoyl]cyclopropyl]acetic acid
CID 83559333
ethyl 1-(3-bromophenyl)bicyclo[2.1.1]hexane-2-carboxylate
CID 167883473

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid (CID 90933160) is 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid is O=C(O)CC1(O)C2CC3CC(C2)CC1(c1cccc(Br)c1)C3.
What is the InChIKey of 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid?
The InChIKey is PJYNFPVZOPOKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO3/c19-15-3-1-2-13(7-15)17-8-11-4-12(9-17)6-14(5-11)18(17,22)10-16(20)21/h1-3,7,11-12,14,22H,4-6,8-10H2,(H,20,21).
What are the key properties of 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid?
2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid has a molecular weight of 365.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-2-hydroxy-2-adamantyl]acetic acid is sourced from PubChem (CID 90933160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).