methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate

C23H26F3NO5 — CID 68841767

IUPACmethyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)cc1CN(CC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C23H26F3NO5/c1-22(2,3)32-20(28)15-27(13-16-8-6-5-7-9-16)14-17-12-18(31-23(24,25)26)10-11-19(17)21(29)30-4/h5-12H,13-15H2,1-4H3
InChIKeyPQPAIUBUYFHASD-UHFFFAOYSA-N
MW453.46 g/mol
LogP4.72
Rot. Bonds8

About methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate

methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate (PubChem CID 68841767) has the molecular formula C23H26F3NO5 and a molecular weight of 453.46 g/mol. Its IUPAC name is methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate
PubChem CID68841767
Molecular FormulaC23H26F3NO5
Molecular Weight453.46 g/mol
Exact Mass453.18
IUPAC Namemethyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)cc1CN(CC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C23H26F3NO5/c1-22(2,3)32-20(28)15-27(13-16-8-6-5-7-9-16)14-17-12-18(31-23(24,25)26)10-11-19(17)21(29)30-4/h5-12H,13-15H2,1-4H3
InChIKeyPQPAIUBUYFHASD-UHFFFAOYSA-N
XLogP4.72
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
4-[[carboxymethyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]methyl]phthalic acid
CID 122189632
methyl 4-[[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]amino]-2-(2-methoxy-2-oxoethyl)benzoate
CID 67768066
methyl 2-sulfanyl-4-(trifluoromethoxy)benzoate
CID 170999373
methyl 2-[benzyl-[2-(4-methoxyanilino)-2-oxoethyl]amino]acetate
CID 60565339
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
tert-butyl 2-[N-(2-aminoacetyl)-3-(trifluoromethoxy)anilino]acetate
CID 19001931
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
tert-butyl 4-[4-(trifluoromethoxy)anilino]butanoate
CID 67953675

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate (CID 68841767) is methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)(F)F)cc1CN(CC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate?
The InChIKey is PQPAIUBUYFHASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO5/c1-22(2,3)32-20(28)15-27(13-16-8-6-5-7-9-16)14-17-12-18(31-23(24,25)26)10-11-19(17)21(29)30-4/h5-12H,13-15H2,1-4H3.
What are the key properties of methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate?
methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate has a molecular weight of 453.46 g/mol, XLogP of 4.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 68841767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).