[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

C17H19F2NO5 — CID 7199115

IUPAC[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CC2)ccc1OC(F)F
InChIInChI=1S/C17H19F2NO5/c1-10(16(22)20-12-5-6-12)24-15(21)8-4-11-3-7-13(25-17(18)19)14(9-11)23-2/h3-4,7-10,12,17H,5-6H2,1-2H3,(H,20,22)/b8-4+/t10-/m1/s1
InChIKeyXBMZJVJSJVKXBQ-VMKBVTSJSA-N
MW355.34 g/mol
LogP2.52
Rot. Bonds8

About [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate

[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 7199115) has the molecular formula C17H19F2NO5 and a molecular weight of 355.34 g/mol. Its IUPAC name is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID7199115
Molecular FormulaC17H19F2NO5
Molecular Weight355.34 g/mol
Exact Mass355.12
IUPAC Name[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CC2)ccc1OC(F)F
InChIInChI=1S/C17H19F2NO5/c1-10(16(22)20-12-5-6-12)24-15(21)8-4-11-3-7-13(25-17(18)19)14(9-11)23-2/h3-4,7-10,12,17H,5-6H2,1-2H3,(H,20,22)/b8-4+/t10-/m1/s1
InChIKeyXBMZJVJSJVKXBQ-VMKBVTSJSA-N
XLogP2.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790973
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55419270
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654009
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7654012
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726631
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3,4-diethoxyphenyl)prop-2-enoate
CID 7753371
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55306448
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7198883
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55366692
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656243
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253561

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate (CID 7199115) is [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H](C)C(=O)NC2CC2)ccc1OC(F)F.
What is the InChIKey of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is XBMZJVJSJVKXBQ-VMKBVTSJSA-N. The full InChI is InChI=1S/C17H19F2NO5/c1-10(16(22)20-12-5-6-12)24-15(21)8-4-11-3-7-13(25-17(18)19)14(9-11)23-2/h3-4,7-10,12,17H,5-6H2,1-2H3,(H,20,22)/b8-4+/t10-/m1/s1.
What are the key properties of [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate?
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 355.34 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 7199115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).