(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one

C14H23NO4S — CID 859959

IUPAC(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCOCC1)C(=O)C2
InChIInChI=1S/C14H23NO4S/c1-13(2)11-3-4-14(13,12(16)9-11)10-20(17,18)15-5-7-19-8-6-15/h11H,3-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyUFVYTBAYGAJUQD-BXUZGUMPSA-N
MW301.41 g/mol
LogP1.04
Rot. Bonds3

About (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one

(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 859959) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
PubChem CID859959
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCOCC1)C(=O)C2
InChIInChI=1S/C14H23NO4S/c1-13(2)11-3-4-14(13,12(16)9-11)10-20(17,18)15-5-7-19-8-6-15/h11H,3-10H2,1-2H3/t11-,14-/m1/s1
InChIKeyUFVYTBAYGAJUQD-BXUZGUMPSA-N
XLogP1.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640
7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508760
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234
(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100871183
(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7312449
(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-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 23351881
(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 100834456
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
1-[(1S,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-(4-morpholin-4-ylsulfonylphenyl)methanesulfonamide
CID 6598410
(1S,4S)-1-[[(2S)-2-(4-fluorophenyl)morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100849714

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one (CID 859959) is (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCOCC1)C(=O)C2.
What is the InChIKey of (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is UFVYTBAYGAJUQD-BXUZGUMPSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-13(2)11-3-4-14(13,12(16)9-11)10-20(17,18)15-5-7-19-8-6-15/h11H,3-10H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one?
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 301.41 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 859959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).