2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid

C20H30FNO3 — CID 68786535

IUPAC2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)(F)c1ccccc1C(O)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C20H30FNO3/c1-19(2,3)16-12-13(10-11-22(16)18(24)25)17(23)14-8-6-7-9-15(14)20(4,5)21/h6-9,13,16-17,23H,10-12H2,1-5H3,(H,24,25)
InChIKeySBCKLYOHKXXFRE-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.73
Rot. Bonds3

About 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid

2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid (PubChem CID 68786535) has the molecular formula C20H30FNO3 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid
PubChem CID68786535
Molecular FormulaC20H30FNO3
Molecular Weight351.46 g/mol
Exact Mass351.22
IUPAC Name2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid
SMILESCC(C)(F)c1ccccc1C(O)C1CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C20H30FNO3/c1-19(2,3)16-12-13(10-11-22(16)18(24)25)17(23)14-8-6-7-9-15(14)20(4,5)21/h6-9,13,16-17,23H,10-12H2,1-5H3,(H,24,25)
InChIKeySBCKLYOHKXXFRE-UHFFFAOYSA-N
XLogP4.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 71756063
4-(4-Hydroxymethylphenyl)piperidine-1-carboxylic acid t-butyl ester
CID 22077056
Tert-Butyl 4-(2-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 57774474
Tert-Butyl 4-(3-(hydroxymethyl)phenyl)piperidine-1-carboxylate
CID 58533474
(Z)-but-2-enedioic acid;(1-ethylpiperidin-4-yl)-(4-fluorophenyl)methanol
CID 54586956
(2S)-1-[(2S,6R)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]butan-2-ol
CID 162910407
1-[6-(2-Hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl]propan-2-ol
CID 162976549
(2R)-1-[(2S,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]propan-2-ol
CID 163194695
Tert-butyl 4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 19084679
tert-butyl (2S)-2-[(2S)-2-hydroxy-2-phenylethyl]piperidine-1-carboxylate
CID 11392581
4-Fluorophenyl 1-methylpiperidin-4-yl methanol
CID 54020792
1-[4-(4-Tert-butylphenyl)-4-hydroxybutyl]piperidine-4-carboxylic acid;hydrochloride
CID 129318355

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid (CID 68786535) is 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid is CC(C)(F)c1ccccc1C(O)C1CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
The InChIKey is SBCKLYOHKXXFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FNO3/c1-19(2,3)16-12-13(10-11-22(16)18(24)25)17(23)14-8-6-7-9-15(14)20(4,5)21/h6-9,13,16-17,23H,10-12H2,1-5H3,(H,24,25).
What are the key properties of 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid has a molecular weight of 351.46 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[2-(2-fluoropropan-2-yl)phenyl]-hydroxymethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68786535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).