methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate

C16H21F2NO6 — CID 170832979

IUPACmethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H21F2NO6/c1-16(2,3)25-15(23)19-7-11(20)13(21)8-5-9(17)12(10(18)6-8)14(22)24-4/h5-6,11,13,20-21H,7H2,1-4H3,(H,19,23)
InChIKeyCSYLKBSSUUPZTG-UHFFFAOYSA-N
MW361.34 g/mol
LogP1.67
Rot. Bonds5

About methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate

methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate (PubChem CID 170832979) has the molecular formula C16H21F2NO6 and a molecular weight of 361.34 g/mol. Its IUPAC name is methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate
PubChem CID170832979
Molecular FormulaC16H21F2NO6
Molecular Weight361.34 g/mol
Exact Mass361.13
IUPAC Namemethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H21F2NO6/c1-16(2,3)25-15(23)19-7-11(20)13(21)8-5-9(17)12(10(18)6-8)14(22)24-4/h5-6,11,13,20-21H,7H2,1-4H3,(H,19,23)
InChIKeyCSYLKBSSUUPZTG-UHFFFAOYSA-N
XLogP1.67
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate?
The IUPAC name of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate (CID 170832979) is methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate is COC(=O)c1c(F)cc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate?
The InChIKey is CSYLKBSSUUPZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO6/c1-16(2,3)25-15(23)19-7-11(20)13(21)8-5-9(17)12(10(18)6-8)14(22)24-4/h5-6,11,13,20-21H,7H2,1-4H3,(H,19,23).
What are the key properties of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate?
methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate has a molecular weight of 361.34 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2,6-difluorobenzoate is sourced from PubChem (CID 170832979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).