[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone

C15H24N2O3S — CID 131687182

IUPAC[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
SMILESCC1(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)CC=CCC1
InChIInChI=1S/C15H24N2O3S/c1-15(7-4-3-5-8-15)14(18)16-10-12-6-9-17(13(12)11-16)21(2,19)20/h3-4,12-13H,5-11H2,1-2H3/t12-,13+,15?/m1/s1
InChIKeyCUFJRKBUAJLHRJ-NEJHNUGDSA-N
MW312.44 g/mol
LogP1.23
Rot. Bonds2

About [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone

[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone (PubChem CID 131687182) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
PubChem CID131687182
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
SMILESCC1(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)CC=CCC1
InChIInChI=1S/C15H24N2O3S/c1-15(7-4-3-5-8-15)14(18)16-10-12-6-9-17(13(12)11-16)21(2,19)20/h3-4,12-13H,5-11H2,1-2H3/t12-,13+,15?/m1/s1
InChIKeyCUFJRKBUAJLHRJ-NEJHNUGDSA-N
XLogP1.23
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131685836
(7-cyclopropylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)-(1-methylcyclohex-3-en-1-yl)methanone
CID 131691121
5-(cyclopropylmethyl)-2-(1-methylcyclohex-3-ene-1-carbonyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131683041
[8-(2-methoxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155870817
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone
CID 131688736
(1-methylcyclohex-3-en-1-yl)-(4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl)methanone
CID 131689595
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
CID 131685811
N-[9-(1-methylcyclohex-3-ene-1-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]methanesulfonamide
CID 131687021
2-[(2S,3aS,6aS)-5-(1-methylcyclohex-3-ene-1-carbonyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]-1-(azetidin-1-yl)ethanone
CID 131681931
[7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 155875680
1-[3'-methyl-2-(1-methylcyclohex-3-ene-1-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
CID 155870173
1-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 130741756

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The IUPAC name of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone (CID 131687182) is [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The canonical SMILES for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone is CC1(C(=O)N2C[C@H]3CCN(S(C)(=O)=O)[C@H]3C2)CC=CCC1.
What is the InChIKey of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
The InChIKey is CUFJRKBUAJLHRJ-NEJHNUGDSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-15(7-4-3-5-8-15)14(18)16-10-12-6-9-17(13(12)11-16)21(2,19)20/h3-4,12-13H,5-11H2,1-2H3/t12-,13+,15?/m1/s1.
What are the key properties of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone?
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone has a molecular weight of 312.44 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone is sourced from PubChem (CID 131687182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).