tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate

C19H27F3N2O5 — CID 3720733

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
SMILESCC(C)(C)OCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O5/c1-17(2,3)27-11-14(15(25)29-18(4,5)6)24-16(26)23-12-7-9-13(10-8-12)28-19(20,21)22/h7-10,14H,11H2,1-6H3,(H2,23,24,26)
InChIKeyDBNUFNMGSPVANG-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.23
Rot. Bonds6

About tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate (PubChem CID 3720733) has the molecular formula C19H27F3N2O5 and a molecular weight of 420.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
PubChem CID3720733
Molecular FormulaC19H27F3N2O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
SMILESCC(C)(C)OCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O5/c1-17(2,3)27-11-14(15(25)29-18(4,5)6)24-16(26)23-12-7-9-13(10-8-12)28-19(20,21)22/h7-10,14H,11H2,1-6H3,(H2,23,24,26)
InChIKeyDBNUFNMGSPVANG-UHFFFAOYSA-N
XLogP4.23
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3749519
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
1-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 110027288
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
(2S)-4-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7562583
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
1-(1-aminopentan-3-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564852
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
CID 4985253
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527
1-[(1S)-1-(4-sulfamoylphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 51944392

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate (CID 3720733) is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate is CC(C)(C)OCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The InChIKey is DBNUFNMGSPVANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O5/c1-17(2,3)27-11-14(15(25)29-18(4,5)6)24-16(26)23-12-7-9-13(10-8-12)28-19(20,21)22/h7-10,14H,11H2,1-6H3,(H2,23,24,26).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate has a molecular weight of 420.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 3720733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).