[(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone

C15H21N3O3 — CID 97461132

IUPAC[(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone
SMILESCCOC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2cnccn2)O1
InChIInChI=1S/C15H21N3O3/c1-2-20-10-11-3-4-13-14(21-11)5-8-18(13)15(19)12-9-16-6-7-17-12/h6-7,9,11,13-14H,2-5,8,10H2,1H3/t11-,13+,14+/m1/s1
InChIKeyJFIACQNQOKXIMM-XBFCOCLRSA-N
MW291.35 g/mol
LogP1.28
Rot. Bonds4

About [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone

[(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone (PubChem CID 97461132) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone
PubChem CID97461132
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name[(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone
SMILESCCOC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2cnccn2)O1
InChIInChI=1S/C15H21N3O3/c1-2-20-10-11-3-4-13-14(21-11)5-8-18(13)15(19)12-9-16-6-7-17-12/h6-7,9,11,13-14H,2-5,8,10H2,1H3/t11-,13+,14+/m1/s1
InChIKeyJFIACQNQOKXIMM-XBFCOCLRSA-N
XLogP1.28
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone (CID 97461132) is [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone is CCOC[C@H]1CC[C@H]2[C@H](CCN2C(=O)c2cnccn2)O1.
What is the InChIKey of [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is JFIACQNQOKXIMM-XBFCOCLRSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-20-10-11-3-4-13-14(21-11)5-8-18(13)15(19)12-9-16-6-7-17-12/h6-7,9,11,13-14H,2-5,8,10H2,1H3/t11-,13+,14+/m1/s1.
What are the key properties of [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone?
[(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 291.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,7aS)-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97461132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).