methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C21H24FNO5 — CID 146371136

IUPACmethyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)c(CO)c2)c1
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(26)23-11-13-7-15(10-16(8-13)19(25)27-4)14-5-6-18(22)17(9-14)12-24/h5-10,24H,11-12H2,1-4H3,(H,23,26)
InChIKeyLEQYMVOYFVEJLI-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.80
Rot. Bonds5

About methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 146371136) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID146371136
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Namemethyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)c(CO)c2)c1
InChIInChI=1S/C21H24FNO5/c1-21(2,3)28-20(26)23-11-13-7-15(10-16(8-13)19(25)27-4)14-5-6-18(22)17(9-14)12-24/h5-10,24H,11-12H2,1-4H3,(H,23,26)
InChIKeyLEQYMVOYFVEJLI-UHFFFAOYSA-N
XLogP3.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 146371136) is methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is COC(=O)c1cc(CNC(=O)OC(C)(C)C)cc(-c2ccc(F)c(CO)c2)c1.
What is the InChIKey of methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is LEQYMVOYFVEJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-21(2,3)28-20(26)23-11-13-7-15(10-16(8-13)19(25)27-4)14-5-6-18(22)17(9-14)12-24/h5-10,24H,11-12H2,1-4H3,(H,23,26).
What are the key properties of methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 389.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-3-(hydroxymethyl)phenyl]-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 146371136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).