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

C19H27F3N2O5 — CID 3749519

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
SMILESCC(C)(C)OCC(NC(=O)Nc1ccccc1OC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O5/c1-17(2,3)27-11-13(15(25)29-18(4,5)6)24-16(26)23-12-9-7-8-10-14(12)28-19(20,21)22/h7-10,13H,11H2,1-6H3,(H2,23,24,26)
InChIKeyHTRLJNPURNGDBM-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.23
Rot. Bonds6

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

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate (PubChem CID 3749519) 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-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
PubChem CID3749519
Molecular FormulaC19H27F3N2O5
Molecular Weight420.43 g/mol
Exact Mass420.19
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
SMILESCC(C)(C)OCC(NC(=O)Nc1ccccc1OC(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27F3N2O5/c1-17(2,3)27-11-13(15(25)29-18(4,5)6)24-16(26)23-12-9-7-8-10-14(12)28-19(20,21)22/h7-10,13H,11H2,1-6H3,(H2,23,24,26)
InChIKeyHTRLJNPURNGDBM-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-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate with MolForge

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Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoate
CID 3720733
1-(1-phenylpropyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 4598212
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(trifluoromethoxy)phenyl]urea
CID 111431252
(2S)-2-amino-N-[2-(trifluoromethoxy)phenyl]butanamide;hydrochloride
CID 119275178
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2,4,6-trichlorophenyl)carbamoylamino]propanoate
CID 4985253
1-[2-(trifluoromethoxy)phenyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 3817679
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
1-[(1R)-1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 97273170
tert-butyl N-[1-[(2-methoxyphenyl)carbamoylamino]oxypropan-2-yl]carbamate
CID 75437857
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
2-[2-(trifluoromethoxy)anilino]butanoic acid
CID 64668144

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate (CID 3749519) is tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate is CC(C)(C)OCC(NC(=O)Nc1ccccc1OC(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
The InChIKey is HTRLJNPURNGDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O5/c1-17(2,3)27-11-13(15(25)29-18(4,5)6)24-16(26)23-12-9-7-8-10-14(12)28-19(20,21)22/h7-10,13H,11H2,1-6H3,(H2,23,24,26).
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate?
tert-butyl 3-[(2-methylpropan-2-yl)oxy]-2-[[2-(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-[[2-(trifluoromethoxy)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 3749519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).