tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate

C16H22F3N3O3 — CID 90405752

IUPACtert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESCC1C(Oc2ncc(C(F)(F)F)cn2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3N3O3/c1-10-12(6-5-7-22(10)14(23)25-15(2,3)4)24-13-20-8-11(9-21-13)16(17,18)19/h8-10,12H,5-7H2,1-4H3
InChIKeyZFVCUWYENNXYNE-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.66
Rot. Bonds2

About tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate

tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 90405752) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
PubChem CID90405752
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate
SMILESCC1C(Oc2ncc(C(F)(F)F)cn2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22F3N3O3/c1-10-12(6-5-7-22(10)14(23)25-15(2,3)4)24-13-20-8-11(9-21-13)16(17,18)19/h8-10,12H,5-7H2,1-4H3
InChIKeyZFVCUWYENNXYNE-UHFFFAOYSA-N
XLogP3.66
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate (CID 90405752) is tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate is CC1C(Oc2ncc(C(F)(F)F)cn2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is ZFVCUWYENNXYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-10-12(6-5-7-22(10)14(23)25-15(2,3)4)24-13-20-8-11(9-21-13)16(17,18)19/h8-10,12H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate?
tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 90405752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).