2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

C18H26N2O3 — CID 97388286

IUPAC2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@@H]1CN(Cc2ccccc2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H26N2O3/c1-19(2)17(21)13-23-16-12-20(11-14-7-4-3-5-8-14)15-9-6-10-22-18(15)16/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeySIIYMHRJDKGNOM-NUJGCVRESA-N
MW318.42 g/mol
LogP1.52
Rot. Bonds5

About 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97388286) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
PubChem CID97388286
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@@H]1CN(Cc2ccccc2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C18H26N2O3/c1-19(2)17(21)13-23-16-12-20(11-14-7-4-3-5-8-14)15-9-6-10-22-18(15)16/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3/t15-,16-,18+/m1/s1
InChIKeySIIYMHRJDKGNOM-NUJGCVRESA-N
XLogP1.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (CID 97388286) is 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@@H]1CN(Cc2ccccc2)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is SIIYMHRJDKGNOM-NUJGCVRESA-N. The full InChI is InChI=1S/C18H26N2O3/c1-19(2)17(21)13-23-16-12-20(11-14-7-4-3-5-8-14)15-9-6-10-22-18(15)16/h3-5,7-8,15-16,18H,6,9-13H2,1-2H3/t15-,16-,18+/m1/s1.
What are the key properties of 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 318.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97388286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).