diethyl 2-(3-phenylprop-2-enoylamino)propanedioate

C16H19NO5 — CID 141472099

IUPACdiethyl 2-(3-phenylprop-2-enoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H19NO5/c1-3-21-15(19)14(16(20)22-4-2)17-13(18)11-10-12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyONGAJSZNTFMNJL-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.31
Rot. Bonds7

About diethyl 2-(3-phenylprop-2-enoylamino)propanedioate

diethyl 2-(3-phenylprop-2-enoylamino)propanedioate (PubChem CID 141472099) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is diethyl 2-(3-phenylprop-2-enoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-phenylprop-2-enoylamino)propanedioate
PubChem CID141472099
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namediethyl 2-(3-phenylprop-2-enoylamino)propanedioate
SMILESCCOC(=O)C(NC(=O)C=Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C16H19NO5/c1-3-21-15(19)14(16(20)22-4-2)17-13(18)11-10-12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3,(H,17,18)
InChIKeyONGAJSZNTFMNJL-UHFFFAOYSA-N
XLogP1.31
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
diethyl 2-[[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]amino]propanedioate
CID 41190946
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-phenylprop-2-enoylamino)propanedioate?
The IUPAC name of diethyl 2-(3-phenylprop-2-enoylamino)propanedioate (CID 141472099) is diethyl 2-(3-phenylprop-2-enoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(3-phenylprop-2-enoylamino)propanedioate?
The canonical SMILES for diethyl 2-(3-phenylprop-2-enoylamino)propanedioate is CCOC(=O)C(NC(=O)C=Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-phenylprop-2-enoylamino)propanedioate?
The InChIKey is ONGAJSZNTFMNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-3-21-15(19)14(16(20)22-4-2)17-13(18)11-10-12-8-6-5-7-9-12/h5-11,14H,3-4H2,1-2H3,(H,17,18).
What are the key properties of diethyl 2-(3-phenylprop-2-enoylamino)propanedioate?
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate has a molecular weight of 305.33 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-phenylprop-2-enoylamino)propanedioate is sourced from PubChem (CID 141472099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).