methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate

C15H18ClNO3 — CID 76912329

IUPACmethyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-11(15(19)20-3)10-17(2)14(18)9-8-12-6-4-5-7-13(12)16/h4-9,11H,10H2,1-3H3
InChIKeyISOURWWWGHKKGB-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.62
Rot. Bonds5

About methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate

methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate (PubChem CID 76912329) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
PubChem CID76912329
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namemethyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3/c1-11(15(19)20-3)10-17(2)14(18)9-8-12-6-4-5-7-13(12)16/h4-9,11H,10H2,1-3H3
InChIKeyISOURWWWGHKKGB-UHFFFAOYSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(2-fluorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate
CID 76912312
methyl 2-methyl-3-[methyl-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]propanoate
CID 55008505
3-(2,3-dichlorophenyl)-N-(2-hydroxypropyl)-N-methylprop-2-enamide
CID 76940070
methyl 3-[(2,6-dichlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008393
methyl 2-methyl-3-[methyl-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]propanoate
CID 55008293
(E)-3-(2-chlorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]prop-2-enamide
CID 7969609
(E)-3-(2-chlorophenyl)-N-[(2R)-6-methylheptan-2-yl]prop-2-enamide
CID 2289651
methyl 2-methyl-3-[methyl-[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]propanoate
CID 55008032
(E)-3-(2-chlorophenyl)-N-pentan-2-ylprop-2-enamide
CID 6089494
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
2-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930490
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate (CID 76912329) is methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)C=Cc1ccccc1Cl.
What is the InChIKey of methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate?
The InChIKey is ISOURWWWGHKKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-11(15(19)20-3)10-17(2)14(18)9-8-12-6-4-5-7-13(12)16/h4-9,11H,10H2,1-3H3.
What are the key properties of methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate?
methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate has a molecular weight of 295.77 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-chlorophenyl)prop-2-enoyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 76912329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).