(E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid

C10H18N2O2 — CID 81474868

IUPAC(E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid
SMILESCC1CN(/C=C/C(=O)O)CC1N(C)C
InChIInChI=1S/C10H18N2O2/c1-8-6-12(5-4-10(13)14)7-9(8)11(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)/b5-4+
InChIKeyAPNUQHACPXGYSF-SNAWJCMRSA-N
MW198.27 g/mol
LogP0.47
Rot. Bonds3

About (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid

(E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid (PubChem CID 81474868) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid
PubChem CID81474868
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid
SMILESCC1CN(/C=C/C(=O)O)CC1N(C)C
InChIInChI=1S/C10H18N2O2/c1-8-6-12(5-4-10(13)14)7-9(8)11(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)/b5-4+
InChIKeyAPNUQHACPXGYSF-SNAWJCMRSA-N
XLogP0.47
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 ≤ 50.47
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)-4-methylpyrrolidin-1-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid (CID 81474868) is (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid is CC1CN(/C=C/C(=O)O)CC1N(C)C.
What is the InChIKey of (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid?
The InChIKey is APNUQHACPXGYSF-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-8-6-12(5-4-10(13)14)7-9(8)11(2)3/h4-5,8-9H,6-7H2,1-3H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid?
(E)-3-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.47, 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)-4-methylpyrrolidin-1-yl]prop-2-enoic acid is sourced from PubChem (CID 81474868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).