2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid

C19H23FO3 — CID 59337004

IUPAC2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
SMILESC[C@]1(O)C2CC3CC(C2)[C@@](CC(=O)O)(c2ccc(F)cc2)C1C3
InChIInChI=1S/C19H23FO3/c1-18(23)13-6-11-7-14(9-13)19(10-17(21)22,16(18)8-11)12-2-4-15(20)5-3-12/h2-5,11,13-14,16,23H,6-10H2,1H3,(H,21,22)/t11?,13?,14?,16?,18-,19+/m0/s1
InChIKeyTXNHIVWODGVELE-ZNCXHKTGSA-N
MW318.39 g/mol
LogP3.36
Rot. Bonds3

About 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid

2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid (PubChem CID 59337004) has the molecular formula C19H23FO3 and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
PubChem CID59337004
Molecular FormulaC19H23FO3
Molecular Weight318.39 g/mol
Exact Mass318.16
IUPAC Name2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
SMILESC[C@]1(O)C2CC3CC(C2)[C@@](CC(=O)O)(c2ccc(F)cc2)C1C3
InChIInChI=1S/C19H23FO3/c1-18(23)13-6-11-7-14(9-13)19(10-17(21)22,16(18)8-11)12-2-4-15(20)5-3-12/h2-5,11,13-14,16,23H,6-10H2,1H3,(H,21,22)/t11?,13?,14?,16?,18-,19+/m0/s1
InChIKeyTXNHIVWODGVELE-ZNCXHKTGSA-N
XLogP3.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(4-fluorophenyl)-10-hydroxy-10-methyl-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636550
2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24945322
2-[9-(4-fluorophenyl)-3-hydroxy-3-methyl-9-bicyclo[3.3.1]nonanyl]acetic acid
CID 59336884
2-[(2S)-2-(4-fluorophenyl)-1-hydroxy-2-adamantyl]acetic acid
CID 59337180
2-[2-(4-cyanophenyl)-2-adamantyl]acetic acid
CID 24945239
2-[4-(4-fluorophenyl)-10-oxo-4-tetracyclo[5.2.1.03,8.05,8]decanyl]acetic acid
CID 143636577
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
CID 24945562
2-[(2R,5R)-5-acetamido-2-(4-fluorophenyl)-3,7-dimethyl-2-bicyclo[3.3.1]nonanyl]acetic acid
CID 70862269
2-[2-(4-fluorophenyl)-5-methyl-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337152
1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one
CID 22609679
2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24945724

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
The IUPAC name of 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid (CID 59337004) is 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid.
What is the SMILES notation for 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
The canonical SMILES for 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid is C[C@]1(O)C2CC3CC(C2)[C@@](CC(=O)O)(c2ccc(F)cc2)C1C3.
What is the InChIKey of 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
The InChIKey is TXNHIVWODGVELE-ZNCXHKTGSA-N. The full InChI is InChI=1S/C19H23FO3/c1-18(23)13-6-11-7-14(9-13)19(10-17(21)22,16(18)8-11)12-2-4-15(20)5-3-12/h2-5,11,13-14,16,23H,6-10H2,1H3,(H,21,22)/t11?,13?,14?,16?,18-,19+/m0/s1.
What are the key properties of 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid?
2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid has a molecular weight of 318.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid is sourced from PubChem (CID 59337004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).