tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate

C19H27F3N2O3 — CID 124559663

IUPACtert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O3/c1-13-12-23(16(25)27-17(2,3)4)10-11-24(13)15-8-6-14(7-9-15)18(5,26)19(20,21)22/h6-9,13,26H,10-12H2,1-5H3/t13-,18-/m0/s1
InChIKeyQECFKQYUCQCNKY-UGSOOPFHSA-N
MW388.43 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 124559663) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID124559663
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Nametert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1
InChIInChI=1S/C19H27F3N2O3/c1-13-12-23(16(25)27-17(2,3)4)10-11-24(13)15-8-6-14(7-9-15)18(5,26)19(20,21)22/h6-9,13,26H,10-12H2,1-5H3/t13-,18-/m0/s1
InChIKeyQECFKQYUCQCNKY-UGSOOPFHSA-N
XLogP3.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate (CID 124559663) is tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ccc([C@](C)(O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is QECFKQYUCQCNKY-UGSOOPFHSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-13-12-23(16(25)27-17(2,3)4)10-11-24(13)15-8-6-14(7-9-15)18(5,26)19(20,21)22/h6-9,13,26H,10-12H2,1-5H3/t13-,18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 124559663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).