2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

C18H23N3O3 — CID 97459545

IUPAC2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H23N3O3/c1-20(2)18(22)12-24-17-9-21(16-11-23-10-15(16)17)8-14-5-3-4-13(6-14)7-19/h3-6,15-17H,8-12H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyRQMPUCFPZRQGOX-BBWFWOEESA-N
MW329.40 g/mol
LogP0.86
Rot. Bonds5

About 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide

2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (PubChem CID 97459545) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
PubChem CID97459545
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12
InChIInChI=1S/C18H23N3O3/c1-20(2)18(22)12-24-17-9-21(16-11-23-10-15(16)17)8-14-5-3-4-13(6-14)7-19/h3-6,15-17H,8-12H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyRQMPUCFPZRQGOX-BBWFWOEESA-N
XLogP0.86
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide (CID 97459545) is 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12.
What is the InChIKey of 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is RQMPUCFPZRQGOX-BBWFWOEESA-N. The full InChI is InChI=1S/C18H23N3O3/c1-20(2)18(22)12-24-17-9-21(16-11-23-10-15(16)17)8-14-5-3-4-13(6-14)7-19/h3-6,15-17H,8-12H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide?
2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 329.40 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 97459545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).