4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one

C19H25NO6S — CID 86265528

IUPAC4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)C2)cc(=O)o1
InChIInChI=1S/C19H25NO6S/c1-12-6-14(8-17(22)25-12)26-15-9-20(10-15)27(23,24)11-19-5-4-13(7-16(19)21)18(19,2)3/h6,8,13,15H,4-5,7,9-11H2,1-3H3
InChIKeySDUPABLERPTZAN-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.74
Rot. Bonds5

About 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 86265528) has the molecular formula C19H25NO6S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID86265528
Molecular FormulaC19H25NO6S
Molecular Weight395.48 g/mol
Exact Mass395.14
IUPAC Name4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)C2)cc(=O)o1
InChIInChI=1S/C19H25NO6S/c1-12-6-14(8-17(22)25-12)26-15-9-20(10-15)27(23,24)11-19-5-4-13(7-16(19)21)18(19,2)3/h6,8,13,15H,4-5,7,9-11H2,1-3H3
InChIKeySDUPABLERPTZAN-UHFFFAOYSA-N
XLogP1.74
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100871183
(1S,4S)-1-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
4-(1-cyclopropylsulfonylazetidin-3-yl)oxy-6-methylpyran-2-one
CID 86265520
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
(3aR,7aS)-2-[1-[[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]azetidin-3-yl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99990186
(1R,4S)-1-[[(2R)-2-[(1R)-1-aminoethyl]morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100910376
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234
4-[1-(4-ethoxyphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155734
4-[1-(2,4-dichloro-5-methylphenyl)sulfonylazetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155731
(1S,4R)-1-[[4-(3-chloro-4-methylphenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7305240

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one (CID 86265528) is 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CN(S(=O)(=O)CC34CCC(CC3=O)C4(C)C)C2)cc(=O)o1.
What is the InChIKey of 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is SDUPABLERPTZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO6S/c1-12-6-14(8-17(22)25-12)26-15-9-20(10-15)27(23,24)11-19-5-4-13(7-16(19)21)18(19,2)3/h6,8,13,15H,4-5,7,9-11H2,1-3H3.
What are the key properties of 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 395.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 86265528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).