[3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate

C18H20F3NO7 — CID 70516127

IUPAC[3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)C(OC(=O)OC)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3NO7/c1-9-14(27-16(23)25-3)13(15(10(2)22-9)28-17(24)26-4)11-7-5-6-8-12(11)29-18(19,20)21/h5-9,13-14,22H,1-4H3
InChIKeyQPXVEEYOZBRUSJ-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.83
Rot. Bonds4

About [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate

[3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate (PubChem CID 70516127) has the molecular formula C18H20F3NO7 and a molecular weight of 419.35 g/mol. Its IUPAC name is [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate.

Molecular Properties

Compound Name[3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
PubChem CID70516127
Molecular FormulaC18H20F3NO7
Molecular Weight419.35 g/mol
Exact Mass419.12
IUPAC Name[3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)C(OC(=O)OC)C1c1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3NO7/c1-9-14(27-16(23)25-3)13(15(10(2)22-9)28-17(24)26-4)11-7-5-6-8-12(11)29-18(19,20)21/h5-9,13-14,22H,1-4H3
InChIKeyQPXVEEYOZBRUSJ-UHFFFAOYSA-N
XLogP3.83
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
The IUPAC name of [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate (CID 70516127) is [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate.
What is the SMILES notation for [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
The canonical SMILES for [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)C(OC(=O)OC)C1c1ccccc1OC(F)(F)F.
What is the InChIKey of [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
The InChIKey is QPXVEEYOZBRUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO7/c1-9-14(27-16(23)25-3)13(15(10(2)22-9)28-17(24)26-4)11-7-5-6-8-12(11)29-18(19,20)21/h5-9,13-14,22H,1-4H3.
What are the key properties of [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate?
[3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate has a molecular weight of 419.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxycarbonyloxy-2,6-dimethyl-4-[2-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydropyridin-5-yl] methyl carbonate is sourced from PubChem (CID 70516127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).