tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate

C12H21F3N2O2 — CID 97172247

IUPACtert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-5-9(8-17)7-16-12(13,14)15/h9,16H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyGBCPJKIFKNBCOL-VIFPVBQESA-N
MW282.31 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate (PubChem CID 97172247) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
PubChem CID97172247
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Nametert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](CNC(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-5-9(8-17)7-16-12(13,14)15/h9,16H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyGBCPJKIFKNBCOL-VIFPVBQESA-N
XLogP2.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate (CID 97172247) is tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](CNC(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is GBCPJKIFKNBCOL-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-11(2,3)19-10(18)17-6-4-5-9(8-17)7-16-12(13,14)15/h9,16H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 282.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).