benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate

C17H21F3N2O4 — CID 10643117

IUPACbenzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21F3N2O4/c1-12-10-21(14(23)16(2,25)17(18,19)20)8-9-22(12)15(24)26-11-13-6-4-3-5-7-13/h3-7,12,25H,8-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyZZYMTFSRMGVTHN-MLGOLLRUSA-N
MW374.36 g/mol
LogP2.17
Rot. Bonds3

About benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate

benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 10643117) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID10643117
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Namebenzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21F3N2O4/c1-12-10-21(14(23)16(2,25)17(18,19)20)8-9-22(12)15(24)26-11-13-6-4-3-5-7-13/h3-7,12,25H,8-11H2,1-2H3/t12-,16-/m1/s1
InChIKeyZZYMTFSRMGVTHN-MLGOLLRUSA-N
XLogP2.17
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate (CID 10643117) is benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is ZZYMTFSRMGVTHN-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-12-10-21(14(23)16(2,25)17(18,19)20)8-9-22(12)15(24)26-11-13-6-4-3-5-7-13/h3-7,12,25H,8-11H2,1-2H3/t12-,16-/m1/s1.
What are the key properties of benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate?
benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-methyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 10643117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).