ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate

C9H13NO3 — CID 6422167

IUPACethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/N1CCCC1=O
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)5-7-10-6-3-4-8(10)11/h5,7H,2-4,6H2,1H3/b7-5+
InChIKeyKSIDNFSDHARVFT-FNORWQNLSA-N
MW183.21 g/mol
LogP0.69
Rot. Bonds3

About ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate

ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate (PubChem CID 6422167) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
PubChem CID6422167
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/N1CCCC1=O
InChIInChI=1S/C9H13NO3/c1-2-13-9(12)5-7-10-6-3-4-8(10)11/h5,7H,2-4,6H2,1H3/b7-5+
InChIKeyKSIDNFSDHARVFT-FNORWQNLSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.69
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)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate (CID 6422167) is ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate is CCOC(=O)/C=C/N1CCCC1=O.
What is the InChIKey of ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
The InChIKey is KSIDNFSDHARVFT-FNORWQNLSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-13-9(12)5-7-10-6-3-4-8(10)11/h5,7H,2-4,6H2,1H3/b7-5+.
What are the key properties of ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate?
ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate has a molecular weight of 183.21 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoate is sourced from PubChem (CID 6422167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).