(E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide

C16H20N2O3 — CID 52915157

IUPAC(E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide
SMILESCC1(C)O[C@H]2CC(/C=C/C(=O)Nc3ccncc3)C[C@H]2O1
InChIInChI=1S/C16H20N2O3/c1-16(2)20-13-9-11(10-14(13)21-16)3-4-15(19)18-12-5-7-17-8-6-12/h3-8,11,13-14H,9-10H2,1-2H3,(H,17,18,19)/b4-3+/t11?,13-,14+
InChIKeySTIREZFJTCXLHG-DGLMFLQDSA-N
MW288.35 g/mol
LogP2.51
Rot. Bonds3

About (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide

(E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide (PubChem CID 52915157) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide
PubChem CID52915157
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide
SMILESCC1(C)O[C@H]2CC(/C=C/C(=O)Nc3ccncc3)C[C@H]2O1
InChIInChI=1S/C16H20N2O3/c1-16(2)20-13-9-11(10-14(13)21-16)3-4-15(19)18-12-5-7-17-8-6-12/h3-8,11,13-14H,9-10H2,1-2H3,(H,17,18,19)/b4-3+/t11?,13-,14+
InChIKeySTIREZFJTCXLHG-DGLMFLQDSA-N
XLogP2.51
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide (CID 52915157) is (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide is CC1(C)O[C@H]2CC(/C=C/C(=O)Nc3ccncc3)C[C@H]2O1.
What is the InChIKey of (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide?
The InChIKey is STIREZFJTCXLHG-DGLMFLQDSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2)20-13-9-11(10-14(13)21-16)3-4-15(19)18-12-5-7-17-8-6-12/h3-8,11,13-14H,9-10H2,1-2H3,(H,17,18,19)/b4-3+/t11?,13-,14+.
What are the key properties of (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide?
(E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide has a molecular weight of 288.35 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3aR,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]-N-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 52915157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).