tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate

C19H27F3N2O3 — CID 177333627

IUPACtert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC(C(O)C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C19H27F3N2O3/c1-13-10-23(17(26)27-18(2,3)4)12-15(16(25)19(20,21)22)24(13)11-14-8-6-5-7-9-14/h5-9,13,15-16,25H,10-12H2,1-4H3/t13-,15?,16?/m0/s1
InChIKeyGVVGQGZYPZMYGC-JEYLPNPQSA-N
MW388.43 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate

tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 177333627) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate
PubChem CID177333627
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CC(C(O)C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C19H27F3N2O3/c1-13-10-23(17(26)27-18(2,3)4)12-15(16(25)19(20,21)22)24(13)11-14-8-6-5-7-9-14/h5-9,13,15-16,25H,10-12H2,1-4H3/t13-,15?,16?/m0/s1
InChIKeyGVVGQGZYPZMYGC-JEYLPNPQSA-N
XLogP3.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 137480477
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
(2S,3aS,6aS)-1-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 155665885
tert-butyl (3R,5S)-4-[[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]methyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118367517
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl 9-benzyl-7-[tert-butyl(dimethyl)silyl]oxy-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 170947422
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate (CID 177333627) is tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CC(C(O)C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is GVVGQGZYPZMYGC-JEYLPNPQSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-13-10-23(17(26)27-18(2,3)4)12-15(16(25)19(20,21)22)24(13)11-14-8-6-5-7-9-14/h5-9,13,15-16,25H,10-12H2,1-4H3/t13-,15?,16?/m0/s1.
What are the key properties of tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-benzyl-3-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 177333627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).