1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone

C11H19NO4S — CID 97367305

IUPAC1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone
SMILESC[C@H]1C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2O1
InChIInChI=1S/C11H19NO4S/c1-8-5-9-6-12(4-3-10(9)16-8)11(13)7-17(2,14)15/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyMQDOGJWHNFCVML-LPEHRKFASA-N
MW261.34 g/mol
LogP0.06
Rot. Bonds2

About 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone

1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone (PubChem CID 97367305) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone
PubChem CID97367305
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone
SMILESC[C@H]1C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2O1
InChIInChI=1S/C11H19NO4S/c1-8-5-9-6-12(4-3-10(9)16-8)11(13)7-17(2,14)15/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m0/s1
InChIKeyMQDOGJWHNFCVML-LPEHRKFASA-N
XLogP0.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone (CID 97367305) is 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone is C[C@H]1C[C@H]2CN(C(=O)CS(C)(=O)=O)CC[C@H]2O1.
What is the InChIKey of 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone?
The InChIKey is MQDOGJWHNFCVML-LPEHRKFASA-N. The full InChI is InChI=1S/C11H19NO4S/c1-8-5-9-6-12(4-3-10(9)16-8)11(13)7-17(2,14)15/h8-10H,3-7H2,1-2H3/t8-,9-,10+/m0/s1.
What are the key properties of 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone?
1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone has a molecular weight of 261.34 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97367305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).