benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate

C17H23F3N2O4 — CID 126653246

IUPACbenzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C[C@@H](O)COCC(F)(F)F)CC1
InChIInChI=1S/C17H23F3N2O4/c18-17(19,20)13-25-12-15(23)10-21-6-8-22(9-7-21)16(24)26-11-14-4-2-1-3-5-14/h1-5,15,23H,6-13H2/t15-/m1/s1
InChIKeyCEOQJBLWPXKGBH-OAHLLOKOSA-N
MW376.38 g/mol
LogP1.88
Rot. Bonds7

About benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate

benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate (PubChem CID 126653246) has the molecular formula C17H23F3N2O4 and a molecular weight of 376.38 g/mol. Its IUPAC name is benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate
PubChem CID126653246
Molecular FormulaC17H23F3N2O4
Molecular Weight376.38 g/mol
Exact Mass376.16
IUPAC Namebenzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C[C@@H](O)COCC(F)(F)F)CC1
InChIInChI=1S/C17H23F3N2O4/c18-17(19,20)13-25-12-15(23)10-21-6-8-22(9-7-21)16(24)26-11-14-4-2-1-3-5-14/h1-5,15,23H,6-13H2/t15-/m1/s1
InChIKeyCEOQJBLWPXKGBH-OAHLLOKOSA-N
XLogP1.88
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate (CID 126653246) is benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C[C@@H](O)COCC(F)(F)F)CC1.
What is the InChIKey of benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate?
The InChIKey is CEOQJBLWPXKGBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23F3N2O4/c18-17(19,20)13-25-12-15(23)10-21-6-8-22(9-7-21)16(24)26-11-14-4-2-1-3-5-14/h1-5,15,23H,6-13H2/t15-/m1/s1.
What are the key properties of benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate?
benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate has a molecular weight of 376.38 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2R)-2-hydroxy-3-(2,2,2-trifluoroethoxy)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 126653246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).