(E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid

C10H18N2O2 — CID 131244079

IUPAC(E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid
SMILESCC1C(N(C)C)CCN1/C=C/C(=O)O
InChIInChI=1S/C10H18N2O2/c1-8-9(11(2)3)4-6-12(8)7-5-10(13)14/h5,7-9H,4,6H2,1-3H3,(H,13,14)/b7-5+
InChIKeyKWUCIXVEIAZOJL-FNORWQNLSA-N
MW198.27 g/mol
LogP0.61
Rot. Bonds3

About (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid

(E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid (PubChem CID 131244079) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid
PubChem CID131244079
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid
SMILESCC1C(N(C)C)CCN1/C=C/C(=O)O
InChIInChI=1S/C10H18N2O2/c1-8-9(11(2)3)4-6-12(8)7-5-10(13)14/h5,7-9H,4,6H2,1-3H3,(H,13,14)/b7-5+
InChIKeyKWUCIXVEIAZOJL-FNORWQNLSA-N
XLogP0.61
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.61
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 (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid (CID 131244079) is (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid is CC1C(N(C)C)CCN1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid?
The InChIKey is KWUCIXVEIAZOJL-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8-9(11(2)3)4-6-12(8)7-5-10(13)14/h5,7-9H,4,6H2,1-3H3,(H,13,14)/b7-5+.
What are the key properties of (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid?
(E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(dimethylamino)-2-methylpyrrolidin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 131244079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).