2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid

C19H21NO2 — CID 24945239

IUPAC2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid
SMILESN#Cc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H21NO2/c20-11-12-1-3-15(4-2-12)19(10-18(21)22)16-6-13-5-14(8-16)9-17(19)7-13/h1-4,13-14,16-17H,5-10H2,(H,21,22)
InChIKeyHIZZYZLWDUNDBZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.73
Rot. Bonds3

About 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid

2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid (PubChem CID 24945239) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid
PubChem CID24945239
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid
SMILESN#Cc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H21NO2/c20-11-12-1-3-15(4-2-12)19(10-18(21)22)16-6-13-5-14(8-16)9-17(19)7-13/h1-4,13-14,16-17H,5-10H2,(H,21,22)
InChIKeyHIZZYZLWDUNDBZ-UHFFFAOYSA-N
XLogP3.73
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[6-hydroxy-2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-adamantyl]benzonitrile
CID 70862278
2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24945322
1-(2-phenyl-2-adamantyl)-3-piperidin-4-ylpropan-2-one
CID 149442606
2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
2-[5-acetamido-2-(4-methylphenyl)-2-adamantyl]acetic acid
CID 59337351
2-(1-adamantyl)-N'-[2-(4-cyanophenoxy)acetyl]acetohydrazide
CID 7917946
2-[1-(4-cyanoanilino)cyclobutyl]acetic acid
CID 79845517
2-[1-(4-cyanoanilino)cyclopentyl]acetic acid
CID 64701364
2-[2-(4-cyanophenyl)acetyl]cyclopropane-1-carboxylic acid
CID 70111090
4-[3-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexan-1-yl]benzonitrile
CID 66671140
3-(4-cyanophenyl)-3-hydroxyazetidine-1-carboxylic acid
CID 90021905
1-(1-adamantylmethyl)-3-(4-cyanophenyl)urea
CID 108870350

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid?
The IUPAC name of 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid (CID 24945239) is 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid?
The canonical SMILES for 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid is N#Cc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid?
The InChIKey is HIZZYZLWDUNDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c20-11-12-1-3-15(4-2-12)19(10-18(21)22)16-6-13-5-14(8-16)9-17(19)7-13/h1-4,13-14,16-17H,5-10H2,(H,21,22).
What are the key properties of 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid?
2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid has a molecular weight of 295.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid is sourced from PubChem (CID 24945239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).