2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

C13H24N2O5S — CID 125243166

IUPAC2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(S(C)(=O)=O)C[C@H]12
InChIInChI=1S/C13H24N2O5S/c1-19-4-3-14-13(16)5-10-8-20-9-11-6-15(7-12(10)11)21(2,17)18/h10-12H,3-9H2,1-2H3,(H,14,16)/t10-,11-,12-/m1/s1
InChIKeyWDSXQUHZNGEVAQ-IJLUTSLNSA-N
MW320.41 g/mol
LogP-0.71
Rot. Bonds6

About 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide

2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 125243166) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
PubChem CID125243166
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1COC[C@H]2CN(S(C)(=O)=O)C[C@H]12
InChIInChI=1S/C13H24N2O5S/c1-19-4-3-14-13(16)5-10-8-20-9-11-6-15(7-12(10)11)21(2,17)18/h10-12H,3-9H2,1-2H3,(H,14,16)/t10-,11-,12-/m1/s1
InChIKeyWDSXQUHZNGEVAQ-IJLUTSLNSA-N
XLogP-0.71
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3aR,7S,7aS)-2-(oxan-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379918
2-[(3aR,7S,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379910
2-[(3aR,7S,7aS)-2-(thiophen-3-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide
CID 97379905
2-[(3aR,7S,7aS)-2-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 171672617
2-[(3aR,7S,7aS)-2-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;bis(2,2,2-trifluoroacetic acid)
CID 171686109
2-[(3aR,7S,7aS)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
CID 155848631
N-(2-methoxyethyl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 27129107
2-[(3aS,7R,7aR)-2-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(furan-2-ylmethyl)acetamide
CID 134690538
N-(3-methoxypropyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513055
N-(2-methoxyethyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 2992280
2-[1-[2-(2-methoxyethylamino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618906
N-(2-methoxyethyl)-2-[[2-(2-methylpropylamino)-2-oxoethyl]amino]acetamide
CID 112683626

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide (CID 125243166) is 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1COC[C@H]2CN(S(C)(=O)=O)C[C@H]12.
What is the InChIKey of 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is WDSXQUHZNGEVAQ-IJLUTSLNSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-19-4-3-14-13(16)5-10-8-20-9-11-6-15(7-12(10)11)21(2,17)18/h10-12H,3-9H2,1-2H3,(H,14,16)/t10-,11-,12-/m1/s1.
What are the key properties of 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide?
2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 320.41 g/mol, XLogP of -0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aR)-2-methylsulfonyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 125243166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).