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

C16H27NO4S — CID 2138711

IUPAC(1S,4R)-1-[[(2S,6R)-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-/m1/s1
InChIKeyPNFGTQKWBFGTMM-OQMKEHIESA-N
MW329.46 g/mol
LogP1.82
Rot. Bonds3

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

(1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 2138711) has the molecular formula C16H27NO4S and a molecular weight of 329.46 g/mol. Its IUPAC name is (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID2138711
Molecular FormulaC16H27NO4S
Molecular Weight329.46 g/mol
Exact Mass329.17
IUPAC Name(1S,4R)-1-[[(2S,6R)-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-/m1/s1
InChIKeyPNFGTQKWBFGTMM-OQMKEHIESA-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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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 2138711) is (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[(2S,6R)-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 (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PNFGTQKWBFGTMM-OQMKEHIESA-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-/m1/s1.
What are the key properties of (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[(2S,6R)-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 (1S,4R)-1-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 2138711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).