(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C16H27NO4S — CID 100871183

IUPAC(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CN(S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)C[C@H](C)O1
InChIInChI=1S/C16H27NO4S/c1-11-8-17(9-12(2)21-11)22(19,20)10-16-6-5-13(7-14(16)18)15(16,3)4/h11-13H,5-10H2,1-4H3/t11-,12-,13-,16-/m0/s1
InChIKeyPNFGTQKWBFGTMM-QCQGSNGOSA-N
MW329.46 g/mol
LogP1.82
Rot. Bonds3

About (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 100871183) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID100871183
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CN(S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)C[C@H](C)O1
InChIInChI=1S/C16H27NO4S/c1-11-8-17(9-12(2)21-11)22(19,20)10-16-6-5-13(7-14(16)18)15(16,3)4/h11-13H,5-10H2,1-4H3/t11-,12-,13-,16-/m0/s1
InChIKeyPNFGTQKWBFGTMM-QCQGSNGOSA-N
XLogP1.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(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
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234
(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
(1S,4S)-1-[[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124727571
4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 86265528
(1R,4S)-1-[[(2R)-2-[(1R)-1-aminoethyl]morpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 100910376
7,7-dimethyl-1-[[4-(morpholine-4-carbonyl)piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508760
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;tetramethylazanium
CID 87130560
(1S,4S)-7,7-dimethyl-1-[[(2S)-2-phenylmorpholin-4-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 100834456

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 100871183) is (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is C[C@H]1CN(S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)C[C@H](C)O1.
What is the InChIKey of (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PNFGTQKWBFGTMM-QCQGSNGOSA-N. The full InChI is InChI=1S/C16H27NO4S/c1-11-8-17(9-12(2)21-11)22(19,20)10-16-6-5-13(7-14(16)18)15(16,3)4/h11-13H,5-10H2,1-4H3/t11-,12-,13-,16-/m0/s1.
What are the key properties of (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 329.46 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-1-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 100871183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).