(3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

C16H19NO3 — CID 134925356

IUPAC(3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESCC(=O)[C@@H]1CN(Cc2ccccc2)[C@H]2C(=O)OCC[C@@H]12
InChIInChI=1S/C16H19NO3/c1-11(18)14-10-17(9-12-5-3-2-4-6-12)15-13(14)7-8-20-16(15)19/h2-6,13-15H,7-10H2,1H3/t13-,14-,15+/m0/s1
InChIKeyBXKKJJJODICBHB-SOUVJXGZSA-N
MW273.33 g/mol
LogP1.64
Rot. Bonds3

About (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

(3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (PubChem CID 134925356) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
PubChem CID134925356
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESCC(=O)[C@@H]1CN(Cc2ccccc2)[C@H]2C(=O)OCC[C@@H]12
InChIInChI=1S/C16H19NO3/c1-11(18)14-10-17(9-12-5-3-2-4-6-12)15-13(14)7-8-20-16(15)19/h2-6,13-15H,7-10H2,1H3/t13-,14-,15+/m0/s1
InChIKeyBXKKJJJODICBHB-SOUVJXGZSA-N
XLogP1.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The IUPAC name of (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (CID 134925356) is (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.
What is the SMILES notation for (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The canonical SMILES for (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is CC(=O)[C@@H]1CN(Cc2ccccc2)[C@H]2C(=O)OCC[C@@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The InChIKey is BXKKJJJODICBHB-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11(18)14-10-17(9-12-5-3-2-4-6-12)15-13(14)7-8-20-16(15)19/h2-6,13-15H,7-10H2,1H3/t13-,14-,15+/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
(3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one has a molecular weight of 273.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-acetyl-1-benzyl-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is sourced from PubChem (CID 134925356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).