[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

C17H19FN2O4 — CID 9001501

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1F
InChIInChI=1S/C17H19FN2O4/c1-12(17(22)20(2)10-4-9-19)24-16(21)8-6-13-5-7-15(23-3)14(18)11-13/h5-8,11-12H,4,10H2,1-3H3/b8-6+/t12-/m1/s1
InChIKeyZAGQCROUPMLLNI-WAFBPQNNSA-N
MW334.35 g/mol
LogP2.15
Rot. Bonds7

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 9001501) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID9001501
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1F
InChIInChI=1S/C17H19FN2O4/c1-12(17(22)20(2)10-4-9-19)24-16(21)8-6-13-5-7-15(23-3)14(18)11-13/h5-8,11-12H,4,10H2,1-3H3/b8-6+/t12-/m1/s1
InChIKeyZAGQCROUPMLLNI-WAFBPQNNSA-N
XLogP2.15
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740087
N,N-bis(2-cyanoethyl)-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 103598565
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8937107
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385190
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001192
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985498
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 42973857
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8960294
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001183
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9062885
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate (CID 9001501) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)CCC#N)cc1F.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is ZAGQCROUPMLLNI-WAFBPQNNSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-12(17(22)20(2)10-4-9-19)24-16(21)8-6-13-5-7-15(23-3)14(18)11-13/h5-8,11-12H,4,10H2,1-3H3/b8-6+/t12-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 334.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9001501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).