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

C16H22FNO6 — CID 170832669

IUPACmethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(22)18-8-12(19)13(20)9-5-6-10(11(17)7-9)14(21)23-4/h5-7,12-13,19-20H,8H2,1-4H3,(H,18,22)
InChIKeyZJBFATYPZDRAOY-UHFFFAOYSA-N
MW343.35 g/mol
LogP1.53
Rot. Bonds5

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

methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate (PubChem CID 170832669) has the molecular formula C16H22FNO6 and a molecular weight of 343.35 g/mol. Its IUPAC name is methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate
PubChem CID170832669
Molecular FormulaC16H22FNO6
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Namemethyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(C(O)C(O)CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(22)18-8-12(19)13(20)9-5-6-10(11(17)7-9)14(21)23-4/h5-7,12-13,19-20H,8H2,1-4H3,(H,18,22)
InChIKeyZJBFATYPZDRAOY-UHFFFAOYSA-N
XLogP1.53
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate (CID 170832669) is methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate is COC(=O)c1ccc(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-fluorobenzoate?
The InChIKey is ZJBFATYPZDRAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO6/c1-16(2,3)24-15(22)18-8-12(19)13(20)9-5-6-10(11(17)7-9)14(21)23-4/h5-7,12-13,19-20H,8H2,1-4H3,(H,18,22).
What are the key properties of methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate?
methyl 4-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-fluorobenzoate has a molecular weight of 343.35 g/mol, XLogP of 1.53, 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-fluorobenzoate is sourced from PubChem (CID 170832669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).