benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate

C21H22F3NO4 — CID 121378621

IUPACbenzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(C(F)(F)F)C(OCc2ccccc2)C1
InChIInChI=1S/C21H22F3NO4/c22-21(23,24)20(27)11-12-25(19(26)29-15-17-9-5-2-6-10-17)13-18(20)28-14-16-7-3-1-4-8-16/h1-10,18,27H,11-15H2
InChIKeyYIPSRTSDVOZKRJ-UHFFFAOYSA-N
MW409.40 g/mol
LogP3.91
Rot. Bonds5

About benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate

benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 121378621) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID121378621
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Namebenzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(O)(C(F)(F)F)C(OCc2ccccc2)C1
InChIInChI=1S/C21H22F3NO4/c22-21(23,24)20(27)11-12-25(19(26)29-15-17-9-5-2-6-10-17)13-18(20)28-14-16-7-3-1-4-8-16/h1-10,18,27H,11-15H2
InChIKeyYIPSRTSDVOZKRJ-UHFFFAOYSA-N
XLogP3.91
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4R)-4-(aminomethyl)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 125117327
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4R)-3-fluoro-4-hydroxypiperidine-1-carboxylate;benzyl (3R,4S)-3-fluoro-4-hydroxypiperidine-1-carboxylate
CID 154809529
benzyl (3S,4S)-4-benzyl-4-hydroxy-3-iodosyloxypiperidine-1-carboxylate
CID 142093005
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-hydroxy-4,4-dimethoxypiperidine-1-carboxylate
CID 102421396
benzyl 3,4-dihydroxy-4-(oxiran-2-yl)piperidine-1-carboxylate
CID 58138456
benzyl aziridine-1-carboxylate;silane
CID 158496499
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
4,4-difluoro-3-phenylmethoxypiperidine-1-carbonyl chloride
CID 146262265

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate (CID 121378621) is benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(O)(C(F)(F)F)C(OCc2ccccc2)C1.
What is the InChIKey of benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is YIPSRTSDVOZKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c22-21(23,24)20(27)11-12-25(19(26)29-15-17-9-5-2-6-10-17)13-18(20)28-14-16-7-3-1-4-8-16/h1-10,18,27H,11-15H2.
What are the key properties of benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate?
benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 409.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-3-phenylmethoxy-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 121378621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).