ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate

C10H15NO2 — CID 24978217

IUPACethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C1CCC=N1
InChIInChI=1S/C10H15NO2/c1-3-8(10(12)13-4-2)9-6-5-7-11-9/h3,7,9H,4-6H2,1-2H3/b8-3+
InChIKeyHMDZZVMEVFUEIP-FPYGCLRLSA-N
MW181.23 g/mol
LogP1.73
Rot. Bonds3

About ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate

ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate (PubChem CID 24978217) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate
PubChem CID24978217
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C1CCC=N1
InChIInChI=1S/C10H15NO2/c1-3-8(10(12)13-4-2)9-6-5-7-11-9/h3,7,9H,4-6H2,1-2H3/b8-3+
InChIKeyHMDZZVMEVFUEIP-FPYGCLRLSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.73
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 (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate (CID 24978217) is ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate is C/C=C(/C(=O)OCC)C1CCC=N1.
What is the InChIKey of ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate?
The InChIKey is HMDZZVMEVFUEIP-FPYGCLRLSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-8(10(12)13-4-2)9-6-5-7-11-9/h3,7,9H,4-6H2,1-2H3/b8-3+.
What are the key properties of ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate?
ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate has a molecular weight of 181.23 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(3,4-dihydro-2H-pyrrol-2-yl)but-2-enoate is sourced from PubChem (CID 24978217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).