tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate

C17H24F6N2O4 — CID 176759476

IUPACtert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCO[C@H](C(F)(F)F)C2)(C(F)(F)F)CC1
InChIInChI=1S/C17H24F6N2O4/c1-14(2,3)29-13(27)24-6-4-15(5-7-24,17(21,22)23)12(26)25-8-9-28-11(10-25)16(18,19)20/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyKTTQNDWXUZJOEV-NSHDSACASA-N
MW434.38 g/mol
LogP3.36
Rot. Bonds1

About tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate

tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate (PubChem CID 176759476) has the molecular formula C17H24F6N2O4 and a molecular weight of 434.38 g/mol. Its IUPAC name is tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate
PubChem CID176759476
Molecular FormulaC17H24F6N2O4
Molecular Weight434.38 g/mol
Exact Mass434.16
IUPAC Nametert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCO[C@H](C(F)(F)F)C2)(C(F)(F)F)CC1
InChIInChI=1S/C17H24F6N2O4/c1-14(2,3)29-13(27)24-6-4-15(5-7-24,17(21,22)23)12(26)25-8-9-28-11(10-25)16(18,19)20/h11H,4-10H2,1-3H3/t11-/m0/s1
InChIKeyKTTQNDWXUZJOEV-NSHDSACASA-N
XLogP3.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate (CID 176759476) is tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCO[C@H](C(F)(F)F)C2)(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate?
The InChIKey is KTTQNDWXUZJOEV-NSHDSACASA-N. The full InChI is InChI=1S/C17H24F6N2O4/c1-14(2,3)29-13(27)24-6-4-15(5-7-24,17(21,22)23)12(26)25-8-9-28-11(10-25)16(18,19)20/h11H,4-10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate has a molecular weight of 434.38 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(trifluoromethyl)-4-[(2S)-2-(trifluoromethyl)morpholine-4-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 176759476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).