[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone

C19H24N2O3 — CID 97366262

IUPAC[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone
SMILESO=C(C1CC=CC1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H24N2O3/c22-19(15-6-1-2-7-15)21-12-17(18-16(21)8-4-10-23-18)24-13-14-5-3-9-20-11-14/h1-3,5,9,11,15-18H,4,6-8,10,12-13H2/t16-,17-,18+/m1/s1
InChIKeyIMCPTSZQBJWCPC-KURKYZTESA-N
MW328.41 g/mol
LogP2.32
Rot. Bonds4

About [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone

[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone (PubChem CID 97366262) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone.

Molecular Properties

Compound Name[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone
PubChem CID97366262
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone
SMILESO=C(C1CC=CC1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H24N2O3/c22-19(15-6-1-2-7-15)21-12-17(18-16(21)8-4-10-23-18)24-13-14-5-3-9-20-11-14/h1-3,5,9,11,15-18H,4,6-8,10,12-13H2/t16-,17-,18+/m1/s1
InChIKeyIMCPTSZQBJWCPC-KURKYZTESA-N
XLogP2.32
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone?
The IUPAC name of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone (CID 97366262) is [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone.
What is the SMILES notation for [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone?
The canonical SMILES for [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone is O=C(C1CC=CC1)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone?
The InChIKey is IMCPTSZQBJWCPC-KURKYZTESA-N. The full InChI is InChI=1S/C19H24N2O3/c22-19(15-6-1-2-7-15)21-12-17(18-16(21)8-4-10-23-18)24-13-14-5-3-9-20-11-14/h1-3,5,9,11,15-18H,4,6-8,10,12-13H2/t16-,17-,18+/m1/s1.
What are the key properties of [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone?
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone has a molecular weight of 328.41 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-cyclopent-3-en-1-ylmethanone is sourced from PubChem (CID 97366262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).