(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate

C15H20FNO3 — CID 59705396

IUPAC(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CO)[C@H](F)C2)cc1
InChIInChI=1S/C15H20FNO3/c1-11-2-4-12(5-3-11)10-20-15(19)17-7-6-13(9-18)14(16)8-17/h2-5,13-14,18H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyUBYPLVKUXKIITH-ZIAGYGMSSA-N
MW281.33 g/mol
LogP2.28
Rot. Bonds3

About (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate

(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 59705396) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID59705396
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@H](CO)[C@H](F)C2)cc1
InChIInChI=1S/C15H20FNO3/c1-11-2-4-12(5-3-11)10-20-15(19)17-7-6-13(9-18)14(16)8-17/h2-5,13-14,18H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyUBYPLVKUXKIITH-ZIAGYGMSSA-N
XLogP2.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)methyl 4-(aminomethyl)-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 121415318
(4-methylphenyl)methyl 4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 76581180
(4-methylphenyl)methyl (3S,4R)-4-[(aminocarbamothioylamino)methyl]-3-fluoropiperidine-1-carboxylate
CID 131727639
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl (3R,4S)-4-amino-3-fluoropiperidine-1-carboxylate;hydrochloride
CID 129320025
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[[[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]amino]methyl]piperidine-1-carboxylate
CID 121415311
benzyl 3-fluoro-4-iodopiperidine-1-carboxylate
CID 166077335
benzyl (3R,4S)-3-fluoro-4-(methylamino)piperidine-1-carboxylate
CID 124547561
benzyl 4-amino-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 72529595
benzyl 3-fluoro-4-hydroxyazocane-1-carboxylate
CID 122547417
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate (CID 59705396) is (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@H](CO)[C@H](F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is UBYPLVKUXKIITH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-11-2-4-12(5-3-11)10-20-15(19)17-7-6-13(9-18)14(16)8-17/h2-5,13-14,18H,6-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate?
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (3S,4R)-3-fluoro-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 59705396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).