(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

C15H18N2O4 — CID 102789104

IUPAC(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCN(C(=O)c2ccncc2/C=C/C(=O)O)C1CO
InChIInChI=1S/C15H18N2O4/c1-10-5-7-17(13(10)9-18)15(21)12-4-6-16-8-11(12)2-3-14(19)20/h2-4,6,8,10,13,18H,5,7,9H2,1H3,(H,19,20)/b3-2+
InChIKeyIZEDLKCAKJYJGD-NSCUHMNNSA-N
MW290.32 g/mol
LogP1.02
Rot. Bonds4

About (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 102789104) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID102789104
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid
SMILESCC1CCN(C(=O)c2ccncc2/C=C/C(=O)O)C1CO
InChIInChI=1S/C15H18N2O4/c1-10-5-7-17(13(10)9-18)15(21)12-4-6-16-8-11(12)2-3-14(19)20/h2-4,6,8,10,13,18H,5,7,9H2,1H3,(H,19,20)/b3-2+
InChIKeyIZEDLKCAKJYJGD-NSCUHMNNSA-N
XLogP1.02
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid (CID 102789104) is (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is CC1CCN(C(=O)c2ccncc2/C=C/C(=O)O)C1CO.
What is the InChIKey of (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is IZEDLKCAKJYJGD-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-10-5-7-17(13(10)9-18)15(21)12-4-6-16-8-11(12)2-3-14(19)20/h2-4,6,8,10,13,18H,5,7,9H2,1H3,(H,19,20)/b3-2+.
What are the key properties of (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 102789104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).