tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

C27H33F3N2O3 — CID 57018205

IUPACtert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(CCc2ccccc2)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C27H33F3N2O3/c1-26(2,3)35-25(34)32-17-15-22(19-23(32)18-21-12-8-5-9-13-21)31(24(33)27(28,29)30)16-14-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyMXZOVVSGTCNFAY-XZOQPEGZSA-N
MW490.57 g/mol
LogP5.63
Rot. Bonds6

About tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate

tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (PubChem CID 57018205) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
PubChem CID57018205
Molecular FormulaC27H33F3N2O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Nametert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N(CCc2ccccc2)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C27H33F3N2O3/c1-26(2,3)35-25(34)32-17-15-22(19-23(32)18-21-12-8-5-9-13-21)31(24(33)27(28,29)30)16-14-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3/t22-,23+/m0/s1
InChIKeyMXZOVVSGTCNFAY-XZOQPEGZSA-N
XLogP5.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate (CID 57018205) is tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N(CCc2ccccc2)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
The InChIKey is MXZOVVSGTCNFAY-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-26(2,3)35-25(34)32-17-15-22(19-23(32)18-21-12-8-5-9-13-21)31(24(33)27(28,29)30)16-14-20-10-6-4-7-11-20/h4-13,22-23H,14-19H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate?
tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate has a molecular weight of 490.57 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4S)-2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 57018205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).