methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H19F2NO5 — CID 22904543

IUPACmethyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)13(20)22-4)9-6-5-8(16)7-10(9)17/h5-7,11-12,19H,1-4H3,(H,18,21)
InChIKeyLPIBXDQNXWZZKZ-UHFFFAOYSA-N
MW331.32 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 22904543) has the molecular formula C15H19F2NO5 and a molecular weight of 331.32 g/mol. Its IUPAC name is methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID22904543
Molecular FormulaC15H19F2NO5
Molecular Weight331.32 g/mol
Exact Mass331.12
IUPAC Namemethyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)13(20)22-4)9-6-5-8(16)7-10(9)17/h5-7,11-12,19H,1-4H3,(H,18,21)
InChIKeyLPIBXDQNXWZZKZ-UHFFFAOYSA-N
XLogP2.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 22904543) is methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(O)C(NC(=O)OC(C)(C)C)c1ccc(F)cc1F.
What is the InChIKey of methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LPIBXDQNXWZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO5/c1-15(2,3)23-14(21)18-11(12(19)13(20)22-4)9-6-5-8(16)7-10(9)17/h5-7,11-12,19H,1-4H3,(H,18,21).
What are the key properties of methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 331.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-difluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 22904543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).