2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid

C18H21FO3 — CID 59337180

IUPAC2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid
SMILESO=C(O)C[C@@]1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C18H21FO3/c19-15-3-1-13(2-4-15)18(10-16(20)21)14-6-11-5-12(7-14)9-17(18,22)8-11/h1-4,11-12,14,22H,5-10H2,(H,20,21)/t11?,12?,14?,17?,18-/m1/s1
InChIKeyGKCAELKDRZKJIS-HMBXMCDYSA-N
MW304.36 g/mol
LogP3.11
Rot. Bonds3

About 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid

2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid (PubChem CID 59337180) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid
PubChem CID59337180
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid
SMILESO=C(O)C[C@@]1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3
InChIInChI=1S/C18H21FO3/c19-15-3-1-13(2-4-15)18(10-16(20)21)14-6-11-5-12(7-14)9-17(18,22)8-11/h1-4,11-12,14,22H,5-10H2,(H,20,21)/t11?,12?,14?,17?,18-/m1/s1
InChIKeyGKCAELKDRZKJIS-HMBXMCDYSA-N
XLogP3.11
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid?
The IUPAC name of 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid (CID 59337180) is 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid?
The canonical SMILES for 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid is O=C(O)C[C@@]1(c2ccc(F)cc2)C2CC3CC(C2)CC1(O)C3.
What is the InChIKey of 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid?
The InChIKey is GKCAELKDRZKJIS-HMBXMCDYSA-N. The full InChI is InChI=1S/C18H21FO3/c19-15-3-1-13(2-4-15)18(10-16(20)21)14-6-11-5-12(7-14)9-17(18,22)8-11/h1-4,11-12,14,22H,5-10H2,(H,20,21)/t11?,12?,14?,17?,18-/m1/s1.
What are the key properties of 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid?
2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid has a molecular weight of 304.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid is sourced from PubChem (CID 59337180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).