ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

C15H18N2O3 — CID 168699254

IUPACethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N2CC(N)CC2=O)cc1
InChIInChI=1S/C15H18N2O3/c1-2-20-15(19)8-5-11-3-6-13(7-4-11)17-10-12(16)9-14(17)18/h3-8,12H,2,9-10,16H2,1H3/b8-5+
InChIKeyZTTXVBCWLXQKBU-VMPITWQZSA-N
MW274.32 g/mol
LogP1.33
Rot. Bonds4

About ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate

ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (PubChem CID 168699254) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
PubChem CID168699254
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Nameethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N2CC(N)CC2=O)cc1
InChIInChI=1S/C15H18N2O3/c1-2-20-15(19)8-5-11-3-6-13(7-4-11)17-10-12(16)9-14(17)18/h3-8,12H,2,9-10,16H2,1H3/b8-5+
InChIKeyZTTXVBCWLXQKBU-VMPITWQZSA-N
XLogP1.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 168699215
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ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-[3-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 54417365
ethyl (E)-3-[4-(2,2-dihydroxyethyl)phenyl]prop-2-enoate
CID 20644926
ethyl 3-[(7S)-7-amino-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enoate;hydrochloride
CID 67782323

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate (CID 168699254) is ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N2CC(N)CC2=O)cc1.
What is the InChIKey of ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
The InChIKey is ZTTXVBCWLXQKBU-VMPITWQZSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-20-15(19)8-5-11-3-6-13(7-4-11)17-10-12(16)9-14(17)18/h3-8,12H,2,9-10,16H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate has a molecular weight of 274.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 168699254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).