methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate

C15H18F3NO4 — CID 134417019

IUPACmethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H18F3NO4/c1-14(2,3)23-13(21)19-8-10-7-9(12(20)22-4)5-6-11(10)15(16,17)18/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyYWBFCLYRSGUHTP-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate

methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate (PubChem CID 134417019) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate
PubChem CID134417019
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namemethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H18F3NO4/c1-14(2,3)23-13(21)19-8-10-7-9(12(20)22-4)5-6-11(10)15(16,17)18/h5-7H,8H2,1-4H3,(H,19,21)
InChIKeyYWBFCLYRSGUHTP-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate (CID 134417019) is methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate?
The InChIKey is YWBFCLYRSGUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(21)19-8-10-7-9(12(20)22-4)5-6-11(10)15(16,17)18/h5-7H,8H2,1-4H3,(H,19,21).
What are the key properties of methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate?
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate has a molecular weight of 333.31 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 134417019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).