methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate

C14H17NO3 — CID 60637866

IUPACmethyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C=Cc1ccccc1C
InChIInChI=1S/C14H17NO3/c1-10-6-4-5-7-12(10)8-9-13(16)15-11(2)14(17)18-3/h4-9,11H,1-3H3,(H,15,16)
InChIKeyDMLYBJWOWCNEQS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.69
Rot. Bonds4

About methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate

methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate (PubChem CID 60637866) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
PubChem CID60637866
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate
SMILESCOC(=O)C(C)NC(=O)C=Cc1ccccc1C
InChIInChI=1S/C14H17NO3/c1-10-6-4-5-7-12(10)8-9-13(16)15-11(2)14(17)18-3/h4-9,11H,1-3H3,(H,15,16)
InChIKeyDMLYBJWOWCNEQS-UHFFFAOYSA-N
XLogP1.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

ethyl 2-[3-(2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76898175
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
3,3-dimethyl-2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43467710
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
2-[[(E)-3-(2-methylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387414
3-(2-methylphenyl)-N-[N'-(2-methylpropyl)carbamimidoyl]prop-2-enamide
CID 54529881
tert-butyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 80999213
(E)-3-(2-methylphenyl)-N-(1-naphthalen-2-ylethyl)prop-2-enamide
CID 20744344
(3S)-2-hydroxy-3-[3-(2-methylphenyl)prop-2-enoylamino]-3-phenylpropanoic acid
CID 91099142
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618934
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate (CID 60637866) is methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate is COC(=O)C(C)NC(=O)C=Cc1ccccc1C.
What is the InChIKey of methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate?
The InChIKey is DMLYBJWOWCNEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-6-4-5-7-12(10)8-9-13(16)15-11(2)14(17)18-3/h4-9,11H,1-3H3,(H,15,16).
What are the key properties of methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate?
methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate has a molecular weight of 247.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methylphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 60637866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).