ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate

C20H27N3O4 — CID 18127350

IUPACethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N3O4/c1-3-27-20(26)11-8-16-6-9-17(10-7-16)21-18(24)14-22(2)15-19(25)23-12-4-5-13-23/h6-11H,3-5,12-15H2,1-2H3,(H,21,24)/b11-8+
InChIKeyWYSPQLAMBOMWMK-DHZHZOJOSA-N
MW373.45 g/mol
LogP1.76
Rot. Bonds8

About ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate (PubChem CID 18127350) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
PubChem CID18127350
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nameethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)CN(C)CC(=O)N2CCCC2)cc1
InChIInChI=1S/C20H27N3O4/c1-3-27-20(26)11-8-16-6-9-17(10-7-16)21-18(24)14-22(2)15-19(25)23-12-4-5-13-23/h6-11H,3-5,12-15H2,1-2H3,(H,21,24)/b11-8+
InChIKeyWYSPQLAMBOMWMK-DHZHZOJOSA-N
XLogP1.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate (CID 18127350) is ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)CN(C)CC(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
The InChIKey is WYSPQLAMBOMWMK-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-27-20(26)11-8-16-6-9-17(10-7-16)21-18(24)14-22(2)15-19(25)23-12-4-5-13-23/h6-11H,3-5,12-15H2,1-2H3,(H,21,24)/b11-8+.
What are the key properties of ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate has a molecular weight of 373.45 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 18127350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).