methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C15H19F2NO4 — CID 67970381

IUPACmethyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C(F)F
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-8-9-5-6-10(12(16)17)11(7-9)13(19)21-4/h5-7,12H,8H2,1-4H3,(H,18,20)
InChIKeyDFCZRCQSEDBNPI-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 67970381) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID67970381
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Namemethyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C(F)F
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-8-9-5-6-10(12(16)17)11(7-9)13(19)21-4/h5-7,12H,8H2,1-4H3,(H,18,20)
InChIKeyDFCZRCQSEDBNPI-UHFFFAOYSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 67970381) is methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)OC(C)(C)C)ccc1C(F)F.
What is the InChIKey of methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is DFCZRCQSEDBNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-8-9-5-6-10(12(16)17)11(7-9)13(19)21-4/h5-7,12H,8H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 315.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(difluoromethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 67970381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).