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

C12H22N2O2 — CID 77006287

IUPAC3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CC1CCN(C)C1
InChIInChI=1S/C12H22N2O2/c1-10(6-12(15)16)7-14(3)9-11-4-5-13(2)8-11/h6,11H,4-5,7-9H2,1-3H3,(H,15,16)
InChIKeyKROYQGYZEJHIMG-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.90
Rot. Bonds5

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

3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid (PubChem CID 77006287) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid
PubChem CID77006287
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid
SMILESCC(=CC(=O)O)CN(C)CC1CCN(C)C1
InChIInChI=1S/C12H22N2O2/c1-10(6-12(15)16)7-14(3)9-11-4-5-13(2)8-11/h6,11H,4-5,7-9H2,1-3H3,(H,15,16)
InChIKeyKROYQGYZEJHIMG-UHFFFAOYSA-N
XLogP0.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.90
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 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
The IUPAC name of 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid (CID 77006287) is 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
The canonical SMILES for 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid is CC(=CC(=O)O)CN(C)CC1CCN(C)C1.
What is the InChIKey of 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
The InChIKey is KROYQGYZEJHIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(6-12(15)16)7-14(3)9-11-4-5-13(2)8-11/h6,11H,4-5,7-9H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid?
3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid has a molecular weight of 226.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]but-2-enoic acid is sourced from PubChem (CID 77006287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).