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

C16H22N2O4 — CID 97380805

IUPAC1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@@H]21
InChIInChI=1S/C16H22N2O4/c1-20-11-15(19)18-9-14(16-13(18)5-3-7-21-16)22-10-12-4-2-6-17-8-12/h2,4,6,8,13-14,16H,3,5,7,9-11H2,1H3/t13-,14+,16-/m0/s1
InChIKeyJWNKXQLHKIEQIS-LZWOXQAQSA-N
MW306.36 g/mol
LogP1.00
Rot. Bonds5

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

1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone (PubChem CID 97380805) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
PubChem CID97380805
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@@H]21
InChIInChI=1S/C16H22N2O4/c1-20-11-15(19)18-9-14(16-13(18)5-3-7-21-16)22-10-12-4-2-6-17-8-12/h2,4,6,8,13-14,16H,3,5,7,9-11H2,1H3/t13-,14+,16-/m0/s1
InChIKeyJWNKXQLHKIEQIS-LZWOXQAQSA-N
XLogP1.00
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone (CID 97380805) is 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone is COCC(=O)N1C[C@@H](OCc2cccnc2)[C@H]2OCCC[C@@H]21.
What is the InChIKey of 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
The InChIKey is JWNKXQLHKIEQIS-LZWOXQAQSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-20-11-15(19)18-9-14(16-13(18)5-3-7-21-16)22-10-12-4-2-6-17-8-12/h2,4,6,8,13-14,16H,3,5,7,9-11H2,1H3/t13-,14+,16-/m0/s1.
What are the key properties of 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone has a molecular weight of 306.36 g/mol, XLogP of 1.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,7aS)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97380805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).