methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H19F2NO4 — CID 20755993

IUPACmethyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-12(13(19)21-4)7-9-5-10(16)8-11(17)6-9/h5-6,8,12H,7H2,1-4H3,(H,18,20)
InChIKeyNXXPORDSTWEDBN-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 20755993) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID20755993
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Namemethyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-12(13(19)21-4)7-9-5-10(16)8-11(17)6-9/h5-6,8,12H,7H2,1-4H3,(H,18,20)
InChIKeyNXXPORDSTWEDBN-UHFFFAOYSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 20755993) is methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is NXXPORDSTWEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(20)18-12(13(19)21-4)7-9-5-10(16)8-11(17)6-9/h5-6,8,12H,7H2,1-4H3,(H,18,20).
What are the key properties of methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 315.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 20755993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).