tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate

C21H31F3N2O3 — CID 156627926

IUPACtert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C21H31F3N2O3/c1-6-18(15-7-9-16(10-8-15)21(22,23)24)26-11-14(2)25(12-17(26)13-27)19(28)29-20(3,4)5/h7-10,14,17-18,27H,6,11-13H2,1-5H3/t14-,17-,18?/m0/s1
InChIKeySCLWSRMHFOJVTL-LNJPMGEZSA-N
MW416.48 g/mol
LogP4.46
Rot. Bonds4

About tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate

tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate (PubChem CID 156627926) has the molecular formula C21H31F3N2O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
PubChem CID156627926
Molecular FormulaC21H31F3N2O3
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Nametert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C21H31F3N2O3/c1-6-18(15-7-9-16(10-8-15)21(22,23)24)26-11-14(2)25(12-17(26)13-27)19(28)29-20(3,4)5/h7-10,14,17-18,27H,6,11-13H2,1-5H3/t14-,17-,18?/m0/s1
InChIKeySCLWSRMHFOJVTL-LNJPMGEZSA-N
XLogP4.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 16192269
9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995930
9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996317
3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996763
9-hydroxy-3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 70497120
t-Butyl4-(2-amino-1-(4-(trifluoromethyl)phenyl)ethyl)piperazine carboxylate
CID 3816361
(5R)-5-methyl-3-(4-(1-(piperidin-1-yl)ethyl)benzyl)oxazolidin-2-one
CID 44591686
3-[1-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 134791294
Tert-butyl 4-(4-(trifluoromethyl)benzyl)piperazine-1-carboxylate
CID 23081383
Tert-butyl 3-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 72207591
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 71656314
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(4-phenylphenyl)methyl]piperazine-1-carboxylate
CID 71656521

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate (CID 156627926) is tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate is CCC(c1ccc(C(F)(F)F)cc1)N1C[C@H](C)N(C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is SCLWSRMHFOJVTL-LNJPMGEZSA-N. The full InChI is InChI=1S/C21H31F3N2O3/c1-6-18(15-7-9-16(10-8-15)21(22,23)24)26-11-14(2)25(12-17(26)13-27)19(28)29-20(3,4)5/h7-10,14,17-18,27H,6,11-13H2,1-5H3/t14-,17-,18?/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate?
tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 156627926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).