4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid

C11H18N2O3 — CID 76975757

IUPAC4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCN(C)CC1CCCN1C(=O)C=CC(=O)O
InChIInChI=1S/C11H18N2O3/c1-12(2)8-9-4-3-7-13(9)10(14)5-6-11(15)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyCTRAIHUJXYMAEU-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.18
Rot. Bonds4

About 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid

4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid (PubChem CID 76975757) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid
PubChem CID76975757
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid
SMILESCN(C)CC1CCCN1C(=O)C=CC(=O)O
InChIInChI=1S/C11H18N2O3/c1-12(2)8-9-4-3-7-13(9)10(14)5-6-11(15)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16)
InChIKeyCTRAIHUJXYMAEU-UHFFFAOYSA-N
XLogP0.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.18
H-Bond Donors ≤ 51
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 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid (CID 76975757) is 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid is CN(C)CC1CCCN1C(=O)C=CC(=O)O.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
The InChIKey is CTRAIHUJXYMAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-12(2)8-9-4-3-7-13(9)10(14)5-6-11(15)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid?
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76975757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).