2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone

C16H26N2O4 — CID 97461204

IUPAC2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CC[C@@H]2O[C@@H](COCC(=O)N3CCCC3)CC[C@@H]21
InChIInChI=1S/C16H26N2O4/c1-12(19)18-9-6-15-14(18)5-4-13(22-15)10-21-11-16(20)17-7-2-3-8-17/h13-15H,2-11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyUMLULQWIJUIQJY-ILXRZTDVSA-N
MW310.39 g/mol
LogP0.79
Rot. Bonds4

About 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone

2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 97461204) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
PubChem CID97461204
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CC[C@@H]2O[C@@H](COCC(=O)N3CCCC3)CC[C@@H]21
InChIInChI=1S/C16H26N2O4/c1-12(19)18-9-6-15-14(18)5-4-13(22-15)10-21-11-16(20)17-7-2-3-8-17/h13-15H,2-11H2,1H3/t13-,14+,15+/m1/s1
InChIKeyUMLULQWIJUIQJY-ILXRZTDVSA-N
XLogP0.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone (CID 97461204) is 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone is CC(=O)N1CC[C@@H]2O[C@@H](COCC(=O)N3CCCC3)CC[C@@H]21.
What is the InChIKey of 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is UMLULQWIJUIQJY-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-12(19)18-9-6-15-14(18)5-4-13(22-15)10-21-11-16(20)17-7-2-3-8-17/h13-15H,2-11H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone?
2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 310.39 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,7aS)-1-acetyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 97461204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).