[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C16H19Cl2NO3 — CID 2515900

IUPAC[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-3-4-11(2)19-15(20)10-22-16(21)8-6-12-5-7-13(17)9-14(12)18/h5-9,11H,3-4,10H2,1-2H3,(H,19,20)/b8-6+/t11-/m1/s1
InChIKeyDCVZUNIFNPKIBE-LXSSAFMLSA-N
MW344.24 g/mol
LogP3.85
Rot. Bonds7

About [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 2515900) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID2515900
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Name[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCCC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H19Cl2NO3/c1-3-4-11(2)19-15(20)10-22-16(21)8-6-12-5-7-13(17)9-14(12)18/h5-9,11H,3-4,10H2,1-2H3,(H,19,20)/b8-6+/t11-/m1/s1
InChIKeyDCVZUNIFNPKIBE-LXSSAFMLSA-N
XLogP3.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515883
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528204
[2-(butylcarbamoylamino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 26749574
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
[2-(4-chloroanilino)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3493872
[2-(4-acetamidoanilino)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867860
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867798
(2-benzamido-2-oxoethyl) (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7867816
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3878959
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7518789
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873938
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 2515900) is [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is CCC[C@@H](C)NC(=O)COC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is DCVZUNIFNPKIBE-LXSSAFMLSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c1-3-4-11(2)19-15(20)10-22-16(21)8-6-12-5-7-13(17)9-14(12)18/h5-9,11H,3-4,10H2,1-2H3,(H,19,20)/b8-6+/t11-/m1/s1.
What are the key properties of [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 344.24 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 2515900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).