ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate

C10H16NO3+ — CID 54540811

IUPACethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate
SMILESC=C(CC1CCC[N+]1=O)C(=O)OCC
InChIInChI=1S/C10H16NO3/c1-3-14-10(12)8(2)7-9-5-4-6-11(9)13/h9H,2-7H2,1H3/q+1
InChIKeyGLGRTPPUHXRIKQ-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.44
Rot. Bonds4

About ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate

ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate (PubChem CID 54540811) has the molecular formula C10H16NO3+ and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate
PubChem CID54540811
Molecular FormulaC10H16NO3+
Molecular Weight198.24 g/mol
Exact Mass198.11
IUPAC Nameethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate
SMILESC=C(CC1CCC[N+]1=O)C(=O)OCC
InChIInChI=1S/C10H16NO3/c1-3-14-10(12)8(2)7-9-5-4-6-11(9)13/h9H,2-7H2,1H3/q+1
InChIKeyGLGRTPPUHXRIKQ-UHFFFAOYSA-N
XLogP1.44
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate (CID 54540811) is ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate is C=C(CC1CCC[N+]1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate?
The InChIKey is GLGRTPPUHXRIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO3/c1-3-14-10(12)8(2)7-9-5-4-6-11(9)13/h9H,2-7H2,1H3/q+1.
What are the key properties of ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate?
ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate has a molecular weight of 198.24 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-oxopyrrolidin-1-ium-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 54540811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).