[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

C18H16N2O4 — CID 7560149

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H16N2O4/c1-13(17(21)20(2)15-7-4-3-5-8-15)24-18(22)14(12-19)11-16-9-6-10-23-16/h3-11,13H,1-2H3/b14-11+/t13-/m1/s1
InChIKeyOTFOBRYLCNEKLD-MBFWDRTGSA-N
MW324.34 g/mol
LogP2.78
Rot. Bonds5

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (PubChem CID 7560149) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
PubChem CID7560149
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)N(C)c1ccccc1
InChIInChI=1S/C18H16N2O4/c1-13(17(21)20(2)15-7-4-3-5-8-15)24-18(22)14(12-19)11-16-9-6-10-23-16/h3-11,13H,1-2H3/b14-11+/t13-/m1/s1
InChIKeyOTFOBRYLCNEKLD-MBFWDRTGSA-N
XLogP2.78
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate with MolForge

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Related Compounds

methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560112
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560069
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7914478
(Z)-2-cyano-3-(furan-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40543296
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560131
[1-(N-methylanilino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 24687899
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560272
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 132972256
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 7560260
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2638176

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate (CID 7560149) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is C[C@@H](OC(=O)/C(C#N)=C/c1ccco1)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
The InChIKey is OTFOBRYLCNEKLD-MBFWDRTGSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-13(17(21)20(2)15-7-4-3-5-8-15)24-18(22)14(12-19)11-16-9-6-10-23-16/h3-11,13H,1-2H3/b14-11+/t13-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate has a molecular weight of 324.34 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7560149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).