ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate

C21H22N2O5 — CID 17405378

IUPACethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-20(25)10-7-15-5-8-17(9-6-15)22-21(26)16-12-19(24)23(13-16)14-18-4-3-11-28-18/h3-11,16H,2,12-14H2,1H3,(H,22,26)/b10-7+
InChIKeyACBYALXTESEEBS-JXMROGBWSA-N
MW382.42 g/mol
LogP2.84
Rot. Bonds7

About ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 17405378) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID17405378
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1
InChIInChI=1S/C21H22N2O5/c1-2-27-20(25)10-7-15-5-8-17(9-6-15)22-21(26)16-12-19(24)23(13-16)14-18-4-3-11-28-18/h3-11,16H,2,12-14H2,1H3,(H,22,26)/b10-7+
InChIKeyACBYALXTESEEBS-JXMROGBWSA-N
XLogP2.84
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.84
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

ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
CID 55607918
(3R)-1-(furan-2-ylmethyl)-N-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39314628
N-(4-carbamoylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 17390517
(3R)-N-(4-fluorophenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 6931900
1-(furan-2-ylmethyl)-N'-[(E)-3-(4-methylphenyl)prop-2-enoyl]-5-oxopyrrolidine-3-carbohydrazide
CID 17232652
N-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 42909280
N-[4-(tert-butylcarbamoyl)phenyl]-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 55549537
1-(furan-2-ylmethyl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55887280
(3S)-1-(furan-2-ylmethyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 7987637
(3S)-N-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 9095963
1-(furan-2-ylmethyl)-5-oxo-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide
CID 75801363
N-(3-acetamidophenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 51149894

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate (CID 17405378) is ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is ACBYALXTESEEBS-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-27-20(25)10-7-15-5-8-17(9-6-15)22-21(26)16-12-19(24)23(13-16)14-18-4-3-11-28-18/h3-11,16H,2,12-14H2,1H3,(H,22,26)/b10-7+.
What are the key properties of ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 382.42 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 17405378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).