tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

C12H21F3N2O3 — CID 77474535

IUPACtert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(CO)C1
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(19)16-4-5-17(8-12(13,14)15)9(6-16)7-18/h9,18H,4-8H2,1-3H3
InChIKeyJMQLRZQTMJMCRC-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.46
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (PubChem CID 77474535) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
PubChem CID77474535
Molecular FormulaC12H21F3N2O3
Molecular Weight298.30 g/mol
Exact Mass298.15
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(CO)C1
InChIInChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(19)16-4-5-17(8-12(13,14)15)9(6-16)7-18/h9,18H,4-8H2,1-3H3
InChIKeyJMQLRZQTMJMCRC-UHFFFAOYSA-N
XLogP1.46
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate (CID 77474535) is tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(F)(F)F)C(CO)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
The InChIKey is JMQLRZQTMJMCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-11(2,3)20-10(19)16-4-5-17(8-12(13,14)15)9(6-16)7-18/h9,18H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate is sourced from PubChem (CID 77474535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).