tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate

C15H27F3N2O4 — CID 167019395

IUPACtert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CN(CCO)C(O)C(F)(F)F
InChIInChI=1S/C15H27F3N2O4/c1-14(2,3)24-13(23)20-7-5-4-6-11(20)10-19(8-9-21)12(22)15(16,17)18/h11-12,21-22H,4-10H2,1-3H3/t11-,12?/m0/s1
InChIKeyOSWARTBCBRLHSC-PXYINDEMSA-N
MW356.39 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 167019395) has the molecular formula C15H27F3N2O4 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
PubChem CID167019395
Molecular FormulaC15H27F3N2O4
Molecular Weight356.39 g/mol
Exact Mass356.19
IUPAC Nametert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CN(CCO)C(O)C(F)(F)F
InChIInChI=1S/C15H27F3N2O4/c1-14(2,3)24-13(23)20-7-5-4-6-11(20)10-19(8-9-21)12(22)15(16,17)18/h11-12,21-22H,4-10H2,1-3H3/t11-,12?/m0/s1
InChIKeyOSWARTBCBRLHSC-PXYINDEMSA-N
XLogP1.95
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate (CID 167019395) is tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CN(CCO)C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is OSWARTBCBRLHSC-PXYINDEMSA-N. The full InChI is InChI=1S/C15H27F3N2O4/c1-14(2,3)24-13(23)20-7-5-4-6-11(20)10-19(8-9-21)12(22)15(16,17)18/h11-12,21-22H,4-10H2,1-3H3/t11-,12?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-hydroxyethyl-(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167019395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).