tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

C18H25F3N2O4 — CID 177204924

IUPACtert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Oc1nc(C(F)(F)F)ccc1C
InChIInChI=1S/C18H25F3N2O4/c1-11-6-7-14(18(19,20)21)22-15(11)26-13-10-23(9-8-12(13)25-5)16(24)27-17(2,3)4/h6-7,12-13H,8-10H2,1-5H3/t12-,13-/m1/s1
InChIKeyBYSPZIRTNIVOHN-CHWSQXEVSA-N
MW390.40 g/mol
LogP3.81
Rot. Bonds3

About tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate

tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 177204924) has the molecular formula C18H25F3N2O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID177204924
Molecular FormulaC18H25F3N2O4
Molecular Weight390.40 g/mol
Exact Mass390.18
IUPAC Nametert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Oc1nc(C(F)(F)F)ccc1C
InChIInChI=1S/C18H25F3N2O4/c1-11-6-7-14(18(19,20)21)22-15(11)26-13-10-23(9-8-12(13)25-5)16(24)27-17(2,3)4/h6-7,12-13H,8-10H2,1-5H3/t12-,13-/m1/s1
InChIKeyBYSPZIRTNIVOHN-CHWSQXEVSA-N
XLogP3.81
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138108445
tert-butyl (3R,4S)-4-amino-3-methoxypiperidine-1-carboxylate;hydrochloride
CID 138393699
tert-butyl 4-[[4-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 86666505
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3S)-3-[[3-methyl-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 136597021
tert-butyl 4-methyl-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 133496079
1-O-tert-butyl 4-O-ethyl 3-methoxypiperidine-1,4-dicarboxylate
CID 67333652
tert-butyl 3-methoxy-4-nitrosopiperidine-1-carboxylate
CID 143402030
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S)-4-[2-hydroxy-2-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 163208318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate (CID 177204924) is tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is CO[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@H]1Oc1nc(C(F)(F)F)ccc1C.
What is the InChIKey of tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is BYSPZIRTNIVOHN-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H25F3N2O4/c1-11-6-7-14(18(19,20)21)22-15(11)26-13-10-23(9-8-12(13)25-5)16(24)27-17(2,3)4/h6-7,12-13H,8-10H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate?
tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 390.40 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-methoxy-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 177204924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).