1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone

C15H25NO5S — CID 97476979

IUPAC1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@]2(COCC2CCC2)C1
InChIInChI=1S/C15H25NO5S/c1-22(18,19)8-14(17)16-5-13-7-21-11-15(13,9-16)10-20-6-12-3-2-4-12/h12-13H,2-11H2,1H3/t13-,15-/m1/s1
InChIKeyRXUNWZXIEVNLAO-UKRRQHHQSA-N
MW331.43 g/mol
LogP0.32
Rot. Bonds6

About 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone

1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone (PubChem CID 97476979) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone
PubChem CID97476979
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@]2(COCC2CCC2)C1
InChIInChI=1S/C15H25NO5S/c1-22(18,19)8-14(17)16-5-13-7-21-11-15(13,9-16)10-20-6-12-3-2-4-12/h12-13H,2-11H2,1H3/t13-,15-/m1/s1
InChIKeyRXUNWZXIEVNLAO-UKRRQHHQSA-N
XLogP0.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone with MolForge

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Related Compounds

1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-methylsulfonylpropan-1-one
CID 131697059
[(3aS,6aR)-3a-(cyclopentylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(3,3-difluorocyclobutyl)methanone
CID 97420986
[(3aR,6aS)-3a-(cyclopropylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-cyclopent-3-en-1-ylmethanone
CID 124800529
1-[4a-(cyclopropylmethoxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-6-yl]-2-methylsulfonylethanone
CID 131650668
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone
CID 97421005
1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-cyclopentyloxyethanone
CID 97420903
(3aS,6aR)-3a-(cyclopropylmethoxymethyl)-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-sulfonamide
CID 97420968
2-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone
CID 97421039
[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97421006
[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 124795109
1-[(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(dimethylamino)ethanone
CID 125223054
1-[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2-methylsulfonylethanone
CID 97477734

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone (CID 97476979) is 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1C[C@@H]2COC[C@]2(COCC2CCC2)C1.
What is the InChIKey of 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone?
The InChIKey is RXUNWZXIEVNLAO-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H25NO5S/c1-22(18,19)8-14(17)16-5-13-7-21-11-15(13,9-16)10-20-6-12-3-2-4-12/h12-13H,2-11H2,1H3/t13-,15-/m1/s1.
What are the key properties of 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone?
1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone has a molecular weight of 331.43 g/mol, XLogP of 0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3a-(cyclobutylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 97476979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).