ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate

C17H21NO3 — CID 76903584

IUPACethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)C=Cc1ccc(C)cc1)C1CC1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)12-18(15-9-10-15)16(19)11-8-14-6-4-13(2)5-7-14/h4-8,11,15H,3,9-10,12H2,1-2H3
InChIKeyCHOYMFRQYNZVQS-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.56
Rot. Bonds6

About ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate

ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate (PubChem CID 76903584) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate
PubChem CID76903584
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Nameethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(C(=O)C=Cc1ccc(C)cc1)C1CC1
InChIInChI=1S/C17H21NO3/c1-3-21-17(20)12-18(15-9-10-15)16(19)11-8-14-6-4-13(2)5-7-14/h4-8,11,15H,3,9-10,12H2,1-2H3
InChIKeyCHOYMFRQYNZVQS-UHFFFAOYSA-N
XLogP2.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate (CID 76903584) is ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate is CCOC(=O)CN(C(=O)C=Cc1ccc(C)cc1)C1CC1.
What is the InChIKey of ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is CHOYMFRQYNZVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-21-17(20)12-18(15-9-10-15)16(19)11-8-14-6-4-13(2)5-7-14/h4-8,11,15H,3,9-10,12H2,1-2H3.
What are the key properties of ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate?
ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 287.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyclopropyl-[3-(4-methylphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 76903584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).