1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone

C19H21N3O3 — CID 97459588

IUPAC1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C19H21N3O3/c23-19(8-15-5-1-2-7-21-15)22-10-18(16-12-24-13-17(16)22)25-11-14-4-3-6-20-9-14/h1-7,9,16-18H,8,10-13H2/t16-,17+,18-/m0/s1
InChIKeySOGRBOLGJOROTI-KSZLIROESA-N
MW339.39 g/mol
LogP1.46
Rot. Bonds5

About 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone

1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone (PubChem CID 97459588) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone.

Molecular Properties

Compound Name1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone
PubChem CID97459588
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone
SMILESO=C(Cc1ccccn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21
InChIInChI=1S/C19H21N3O3/c23-19(8-15-5-1-2-7-21-15)22-10-18(16-12-24-13-17(16)22)25-11-14-4-3-6-20-9-14/h1-7,9,16-18H,8,10-13H2/t16-,17+,18-/m0/s1
InChIKeySOGRBOLGJOROTI-KSZLIROESA-N
XLogP1.46
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
The IUPAC name of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone (CID 97459588) is 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone.
What is the SMILES notation for 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
The canonical SMILES for 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone is O=C(Cc1ccccn1)N1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21.
What is the InChIKey of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
The InChIKey is SOGRBOLGJOROTI-KSZLIROESA-N. The full InChI is InChI=1S/C19H21N3O3/c23-19(8-15-5-1-2-7-21-15)22-10-18(16-12-24-13-17(16)22)25-11-14-4-3-6-20-9-14/h1-7,9,16-18H,8,10-13H2/t16-,17+,18-/m0/s1.
What are the key properties of 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone?
1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone has a molecular weight of 339.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,6aS)-3-(pyridin-3-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-2-pyridin-2-ylethanone is sourced from PubChem (CID 97459588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).