methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate

C14H17NO3 — CID 96561918

IUPACmethyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C=C\c1cccc(C)c1
InChIInChI=1S/C14H17NO3/c1-11-4-3-5-12(10-11)6-7-13(16)15-9-8-14(17)18-2/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b7-6-
InChIKeyWZDXICYQWIGITH-SREVYHEPSA-N
MW247.29 g/mol
LogP1.69
Rot. Bonds5

About methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate

methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 96561918) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
PubChem CID96561918
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)/C=C\c1cccc(C)c1
InChIInChI=1S/C14H17NO3/c1-11-4-3-5-12(10-11)6-7-13(16)15-9-8-14(17)18-2/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b7-6-
InChIKeyWZDXICYQWIGITH-SREVYHEPSA-N
XLogP1.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.69
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

6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699968
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
benzyl 2-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]acetate
CID 26878180
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
CID 108934921
(E)-N-[2-(2-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 8643288
methyl 3-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 47109403
(E)-N-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 32996503
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate (CID 96561918) is methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate is COC(=O)CCNC(=O)/C=C\c1cccc(C)c1.
What is the InChIKey of methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is WZDXICYQWIGITH-SREVYHEPSA-N. The full InChI is InChI=1S/C14H17NO3/c1-11-4-3-5-12(10-11)6-7-13(16)15-9-8-14(17)18-2/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b7-6-.
What are the key properties of methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate?
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 247.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 96561918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).