2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid

C17H24FNO3 — CID 142743964

IUPAC2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CO)(c2ccc(F)cc2)CCN1C(=O)O
InChIInChI=1S/C17H24FNO3/c1-16(2,3)14-10-17(11-20,8-9-19(14)15(21)22)12-4-6-13(18)7-5-12/h4-7,14,20H,8-11H2,1-3H3,(H,21,22)
InChIKeyVDQRXRCWJRCXSM-UHFFFAOYSA-N
MW309.38 g/mol
LogP3.24
Rot. Bonds2

About 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid

2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid (PubChem CID 142743964) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid
PubChem CID142743964
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(CO)(c2ccc(F)cc2)CCN1C(=O)O
InChIInChI=1S/C17H24FNO3/c1-16(2,3)14-10-17(11-20,8-9-19(14)15(21)22)12-4-6-13(18)7-5-12/h4-7,14,20H,8-11H2,1-3H3,(H,21,22)
InChIKeyVDQRXRCWJRCXSM-UHFFFAOYSA-N
XLogP3.24
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-Piperidinemethanol, 1-methyl-4-phenyl-
CID 199461
[1-But-2-ynoyl-4-(2-phenylethyl)piperidin-4-yl]methanol
CID 16192051
US11214540, Example 19
CID 142475224
[4-(2-Phenylethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]methanol
CID 23723811
Methyl 2-benzyl-3-hydroxypiperidine-1-carboxylate
CID 44413822
tert-Butyl (3S,4R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 10018204
Tert-butyl 4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 19084679
1-N-methyl-4-hydroxymethyl-4-(4-fluorophenyl)piperidine
CID 60047640
tert-butyl (3R)-4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 85470656
tert-butyl (R)-2-((R)-2-hydroxy-1-phenylethyl)piperidine-1-carboxylate
CID 10780918
[1-(3-Butenoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol
CID 45232974
(3S*,4S*)-4-(4-fluorophenyl)-1-(3-methylbut-2-enoyl)piperidin-3-ol
CID 50950840

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid (CID 142743964) is 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid is CC(C)(C)C1CC(CO)(c2ccc(F)cc2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid?
The InChIKey is VDQRXRCWJRCXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-16(2,3)14-10-17(11-20,8-9-19(14)15(21)22)12-4-6-13(18)7-5-12/h4-7,14,20H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid has a molecular weight of 309.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-fluorophenyl)-4-(hydroxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 142743964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).