4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid

C11H18N2O3 — CID 76993548

IUPAC4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCN1CCC(CN(C)C(=O)C=CC(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-12-6-5-9(7-12)8-13(2)10(14)3-4-11(15)16/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyZOKFSCCKEYTMDH-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.04
Rot. Bonds4

About 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid

4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76993548) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid
PubChem CID76993548
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid
SMILESCN1CCC(CN(C)C(=O)C=CC(=O)O)C1
InChIInChI=1S/C11H18N2O3/c1-12-6-5-9(7-12)8-13(2)10(14)3-4-11(15)16/h3-4,9H,5-8H2,1-2H3,(H,15,16)
InChIKeyZOKFSCCKEYTMDH-UHFFFAOYSA-N
XLogP0.04
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 ≤ 50.04
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-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid (CID 76993548) is 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid is CN1CCC(CN(C)C(=O)C=CC(=O)O)C1.
What is the InChIKey of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is ZOKFSCCKEYTMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-12-6-5-9(7-12)8-13(2)10(14)3-4-11(15)16/h3-4,9H,5-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid?
4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).