1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone

C19H26N2O3 — CID 97461586

IUPAC1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H26N2O3/c22-18(11-14-5-1-2-6-14)21-13-17(19-16(21)8-4-10-23-19)24-15-7-3-9-20-12-15/h3,7,9,12,14,16-17,19H,1-2,4-6,8,10-11,13H2/t16-,17+,19+/m1/s1
InChIKeyOBVMNMPQOHGTRE-AOIWGVFYSA-N
MW330.43 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone

1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone (PubChem CID 97461586) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone
PubChem CID97461586
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21
InChIInChI=1S/C19H26N2O3/c22-18(11-14-5-1-2-6-14)21-13-17(19-16(21)8-4-10-23-19)24-15-7-3-9-20-12-15/h3,7,9,12,14,16-17,19H,1-2,4-6,8,10-11,13H2/t16-,17+,19+/m1/s1
InChIKeyOBVMNMPQOHGTRE-AOIWGVFYSA-N
XLogP2.80
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone (CID 97461586) is 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
The InChIKey is OBVMNMPQOHGTRE-AOIWGVFYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(11-14-5-1-2-6-14)21-13-17(19-16(21)8-4-10-23-19)24-15-7-3-9-20-12-15/h3,7,9,12,14,16-17,19H,1-2,4-6,8,10-11,13H2/t16-,17+,19+/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone?
1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone has a molecular weight of 330.43 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-cyclopentylethanone is sourced from PubChem (CID 97461586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).