benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate

C21H22F3NO5 — CID 162589731

IUPACbenzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate
SMILESCC(CO)(COC(=O)OCc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO5/c1-20(13-26,14-30-19(28)29-12-15-6-3-2-4-7-15)18(27)25-11-16-8-5-9-17(10-16)21(22,23)24/h2-10,26H,11-14H2,1H3,(H,25,27)
InChIKeyXKLOLJNLMXVUDH-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.67
Rot. Bonds8

About benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate

benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate (PubChem CID 162589731) has the molecular formula C21H22F3NO5 and a molecular weight of 425.40 g/mol. Its IUPAC name is benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate.

Molecular Properties

Compound Namebenzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate
PubChem CID162589731
Molecular FormulaC21H22F3NO5
Molecular Weight425.40 g/mol
Exact Mass425.15
IUPAC Namebenzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate
SMILESCC(CO)(COC(=O)OCc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3NO5/c1-20(13-26,14-30-19(28)29-12-15-6-3-2-4-7-15)18(27)25-11-16-8-5-9-17(10-16)21(22,23)24/h2-10,26H,11-14H2,1H3,(H,25,27)
InChIKeyXKLOLJNLMXVUDH-UHFFFAOYSA-N
XLogP3.67
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate?
The IUPAC name of benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate (CID 162589731) is benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate.
What is the SMILES notation for benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate?
The canonical SMILES for benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate is CC(CO)(COC(=O)OCc1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate?
The InChIKey is XKLOLJNLMXVUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5/c1-20(13-26,14-30-19(28)29-12-15-6-3-2-4-7-15)18(27)25-11-16-8-5-9-17(10-16)21(22,23)24/h2-10,26H,11-14H2,1H3,(H,25,27).
What are the key properties of benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate?
benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate has a molecular weight of 425.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [2-(hydroxymethyl)-2-methyl-3-oxo-3-[[3-(trifluoromethyl)phenyl]methylamino]propyl] carbonate is sourced from PubChem (CID 162589731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).