[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate

C20H19FN2O4 — CID 9385190

IUPAC[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(-c2ccccc2F)o1)C(=O)N(C)CCC#N
InChIInChI=1S/C20H19FN2O4/c1-14(20(25)23(2)13-5-12-22)26-19(24)11-9-15-8-10-18(27-15)16-6-3-4-7-17(16)21/h3-4,6-11,14H,5,13H2,1-2H3/b11-9+/t14-/m1/s1
InChIKeyQKIYQPLFCFRYPM-CFRMROPGSA-N
MW370.38 g/mol
LogP3.40
Rot. Bonds7

About [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (PubChem CID 9385190) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
PubChem CID9385190
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(-c2ccccc2F)o1)C(=O)N(C)CCC#N
InChIInChI=1S/C20H19FN2O4/c1-14(20(25)23(2)13-5-12-22)26-19(24)11-9-15-8-10-18(27-15)16-6-3-4-7-17(16)21/h3-4,6-11,14H,5,13H2,1-2H3/b11-9+/t14-/m1/s1
InChIKeyQKIYQPLFCFRYPM-CFRMROPGSA-N
XLogP3.40
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.40
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-(2-methylphenyl)prop-2-enoate
CID 8937107
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoate
CID 9001501
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 8951363
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 8740087
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 9384874
[(2R)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385177
3-[5-(2-fluorophenyl)furan-2-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 71944511
[(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
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868743
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868742
[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9340951
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (CID 9385190) is [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc(-c2ccccc2F)o1)C(=O)N(C)CCC#N.
What is the InChIKey of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is QKIYQPLFCFRYPM-CFRMROPGSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-14(20(25)23(2)13-5-12-22)26-19(24)11-9-15-8-10-18(27-15)16-6-3-4-7-17(16)21/h3-4,6-11,14H,5,13H2,1-2H3/b11-9+/t14-/m1/s1.
What are the key properties of [(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 370.38 g/mol, XLogP of 3.40, 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-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 9385190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).