(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

C21H28N2O5S — CID 99990186

IUPAC(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
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C1)C(=O)C2
InChIInChI=1S/C21H28N2O5S/c1-20(2)13-7-8-21(20,17(24)9-13)12-29(27,28)22-10-14(11-22)23-18(25)15-5-3-4-6-16(15)19(23)26/h3-4,13-16H,5-12H2,1-2H3/t13-,15-,16+,21+/m0/s1
InChIKeyJVGANLBSIUQQJW-RYSHRAHSSA-N
MW420.53 g/mol
LogP1.35
Rot. Bonds4

About (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

(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 (PubChem CID 99990186) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99990186
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name(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
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C1)C(=O)C2
InChIInChI=1S/C21H28N2O5S/c1-20(2)13-7-8-21(20,17(24)9-13)12-29(27,28)22-10-14(11-22)23-18(25)15-5-3-4-6-16(15)19(23)26/h3-4,13-16H,5-12H2,1-2H3/t13-,15-,16+,21+/m0/s1
InChIKeyJVGANLBSIUQQJW-RYSHRAHSSA-N
XLogP1.35
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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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
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(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
(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
(4S)-1-[[4-(2-chlorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 25090971
(1R,4S)-1-[[4-(4-fluorophenyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 7312449
4-[1-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 86265528
7,7-dimethyl-1-[[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 121150254
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CC(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)C1)C(=O)C2.
What is the InChIKey of (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?
The InChIKey is JVGANLBSIUQQJW-RYSHRAHSSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-20(2)13-7-8-21(20,17(24)9-13)12-29(27,28)22-10-14(11-22)23-18(25)15-5-3-4-6-16(15)19(23)26/h3-4,13-16H,5-12H2,1-2H3/t13-,15-,16+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.53 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99990186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).