1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one

C18H24FNO4S — CID 166236365

IUPAC1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
SMILESCC(CC(=O)N1CC(C)(C)[C@@H]2COC[C@@H]21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO4S/c1-12(25(22,23)14-6-4-13(19)5-7-14)8-17(21)20-11-18(2,3)15-9-24-10-16(15)20/h4-7,12,15-16H,8-11H2,1-3H3/t12?,15-,16+/m1/s1
InChIKeyGIZZFOSANPNJFG-AGIABQAESA-N
MW369.46 g/mol
LogP2.26
Rot. Bonds4

About 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one

1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one (PubChem CID 166236365) has the molecular formula C18H24FNO4S and a molecular weight of 369.46 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
PubChem CID166236365
Molecular FormulaC18H24FNO4S
Molecular Weight369.46 g/mol
Exact Mass369.14
IUPAC Name1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one
SMILESCC(CC(=O)N1CC(C)(C)[C@@H]2COC[C@@H]21)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO4S/c1-12(25(22,23)14-6-4-13(19)5-7-14)8-17(21)20-11-18(2,3)15-9-24-10-16(15)20/h4-7,12,15-16H,8-11H2,1-3H3/t12?,15-,16+/m1/s1
InChIKeyGIZZFOSANPNJFG-AGIABQAESA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one?
The IUPAC name of 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one (CID 166236365) is 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one is CC(CC(=O)N1CC(C)(C)[C@@H]2COC[C@@H]21)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one?
The InChIKey is GIZZFOSANPNJFG-AGIABQAESA-N. The full InChI is InChI=1S/C18H24FNO4S/c1-12(25(22,23)14-6-4-13(19)5-7-14)8-17(21)20-11-18(2,3)15-9-24-10-16(15)20/h4-7,12,15-16H,8-11H2,1-3H3/t12?,15-,16+/m1/s1.
What are the key properties of 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one?
1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one has a molecular weight of 369.46 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-3-(4-fluorophenyl)sulfonylbutan-1-one is sourced from PubChem (CID 166236365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).