(dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate

C12H18N2O3 — CID 141460663

IUPAC(dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate
SMILESC=CN1CCCC1C(=C=O)C(=O)OCN(C)C
InChIInChI=1S/C12H18N2O3/c1-4-14-7-5-6-11(14)10(8-15)12(16)17-9-13(2)3/h4,11H,1,5-7,9H2,2-3H3
InChIKeyPHBUWIKVBUBNNQ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.41
Rot. Bonds5

About (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate

(dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate (PubChem CID 141460663) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate.

Molecular Properties

Compound Name(dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate
PubChem CID141460663
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name(dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate
SMILESC=CN1CCCC1C(=C=O)C(=O)OCN(C)C
InChIInChI=1S/C12H18N2O3/c1-4-14-7-5-6-11(14)10(8-15)12(16)17-9-13(2)3/h4,11H,1,5-7,9H2,2-3H3
InChIKeyPHBUWIKVBUBNNQ-UHFFFAOYSA-N
XLogP0.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate?
The IUPAC name of (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate (CID 141460663) is (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate.
What is the SMILES notation for (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate?
The canonical SMILES for (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate is C=CN1CCCC1C(=C=O)C(=O)OCN(C)C.
What is the InChIKey of (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate?
The InChIKey is PHBUWIKVBUBNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-4-14-7-5-6-11(14)10(8-15)12(16)17-9-13(2)3/h4,11H,1,5-7,9H2,2-3H3.
What are the key properties of (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate?
(dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate has a molecular weight of 238.29 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (dimethylamino)methyl 2-(1-ethenylpyrrolidin-2-yl)-3-oxoprop-2-enoate is sourced from PubChem (CID 141460663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).