methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C19H23F2NO6 — CID 59658436

IUPACmethyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23F2NO6/c1-19(2,3)28-18(26)22-13(17(25)27-4)9-11-5-7-12(8-6-11)14(23)10-15(24)16(20)21/h5-8,13,16H,9-10H2,1-4H3,(H,22,26)
InChIKeyMBORSHXTMMWUHZ-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.70
Rot. Bonds8

About methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59658436) has the molecular formula C19H23F2NO6 and a molecular weight of 399.39 g/mol. Its IUPAC name is methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59658436
Molecular FormulaC19H23F2NO6
Molecular Weight399.39 g/mol
Exact Mass399.15
IUPAC Namemethyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H23F2NO6/c1-19(2,3)28-18(26)22-13(17(25)27-4)9-11-5-7-12(8-6-11)14(23)10-15(24)16(20)21/h5-8,13,16H,9-10H2,1-4H3,(H,22,26)
InChIKeyMBORSHXTMMWUHZ-UHFFFAOYSA-N
XLogP2.70
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59658436) is methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccc(C(=O)CC(=O)C(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is MBORSHXTMMWUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2NO6/c1-19(2,3)28-18(26)22-13(17(25)27-4)9-11-5-7-12(8-6-11)14(23)10-15(24)16(20)21/h5-8,13,16H,9-10H2,1-4H3,(H,22,26).
What are the key properties of methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 399.39 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59658436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).