[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C16H17F2NO7 — CID 8974882

IUPAC[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1cccc(OC)c1OC(F)F
InChIInChI=1S/C16H17F2NO7/c1-9(14(21)19-16(22)24-3)25-12(20)8-7-10-5-4-6-11(23-2)13(10)26-15(17)18/h4-9,15H,1-3H3,(H,19,21,22)/b8-7+/t9-/m0/s1
InChIKeyNDICKDIPGAVMTR-FLOXNTQESA-N
MW373.31 g/mol
LogP2.12
Rot. Bonds7

About [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 8974882) has the molecular formula C16H17F2NO7 and a molecular weight of 373.31 g/mol. Its IUPAC name is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID8974882
Molecular FormulaC16H17F2NO7
Molecular Weight373.31 g/mol
Exact Mass373.10
IUPAC Name[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1cccc(OC)c1OC(F)F
InChIInChI=1S/C16H17F2NO7/c1-9(14(21)19-16(22)24-3)25-12(20)8-7-10-5-4-6-11(23-2)13(10)26-15(17)18/h4-9,15H,1-3H3,(H,19,21,22)/b8-7+/t9-/m0/s1
InChIKeyNDICKDIPGAVMTR-FLOXNTQESA-N
XLogP2.12
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837080
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974951
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8974959
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668649
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8871749
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837078
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837014
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
[1-oxo-1-(1-phenylethylamino)propan-2-yl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 42975583
N-(1-cyclopropylethyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75129047
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 8837020
(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-prop-2-enylprop-2-enamide
CID 9207550

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 8974882) is [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COC(=O)NC(=O)[C@H](C)OC(=O)/C=C/c1cccc(OC)c1OC(F)F.
What is the InChIKey of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is NDICKDIPGAVMTR-FLOXNTQESA-N. The full InChI is InChI=1S/C16H17F2NO7/c1-9(14(21)19-16(22)24-3)25-12(20)8-7-10-5-4-6-11(23-2)13(10)26-15(17)18/h4-9,15H,1-3H3,(H,19,21,22)/b8-7+/t9-/m0/s1.
What are the key properties of [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 373.31 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 8974882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).