[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

C18H21N3O4S — CID 166615852

IUPAC[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1C[C@@H]2CN(S(C)(=O)=O)[C@@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H21N3O4S/c1-12-16(19-11-25-12)18(22)20-8-14-9-21(26(2,23)24)17(15(14)10-20)13-6-4-3-5-7-13/h3-7,11,14-15,17H,8-10H2,1-2H3/t14-,15-,17+/m1/s1
InChIKeySFJLVBASGMDQFT-INMHGKMJSA-N
MW375.45 g/mol
LogP1.69
Rot. Bonds3

About [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone

[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 166615852) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
PubChem CID166615852
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
SMILESCc1ocnc1C(=O)N1C[C@@H]2CN(S(C)(=O)=O)[C@@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C18H21N3O4S/c1-12-16(19-11-25-12)18(22)20-8-14-9-21(26(2,23)24)17(15(14)10-20)13-6-4-3-5-7-13/h3-7,11,14-15,17H,8-10H2,1-2H3/t14-,15-,17+/m1/s1
InChIKeySFJLVBASGMDQFT-INMHGKMJSA-N
XLogP1.69
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-phenylprop-2-en-1-one
CID 171329759
(3aR,4S,6aS)-N,N-dimethyl-2-(3-methyloxetane-3-carbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
CID 170508275
(5-methyl-1,3-oxazol-4-yl)-[(2R)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 129381205
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
[(3S,3aS,6aR)-3-(dimethylamino)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-(5-methyl-1,3-oxazol-4-yl)methanone;acetic acid
CID 155939930
(5-methyl-1,3-oxazol-4-yl)-[(6S)-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]methanone
CID 124967482
3-[(3R,4R)-4-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)pyrrolidin-3-yl]oxybenzoic acid
CID 110146718
[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 157018690
N-[(3R,4R)-3-hydroxy-1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]benzamide
CID 135094429
4-benzyl-2-methyl-5-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56708853
[(2S,6R)-2-cyclopropyl-6-phenylmorpholin-4-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 134703515
1-[(3aR,4S,6aS)-2-(4-methyl-1,3-oxazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 170513193

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone (CID 166615852) is [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is Cc1ocnc1C(=O)N1C[C@@H]2CN(S(C)(=O)=O)[C@@H](c3ccccc3)[C@@H]2C1.
What is the InChIKey of [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is SFJLVBASGMDQFT-INMHGKMJSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-12-16(19-11-25-12)18(22)20-8-14-9-21(26(2,23)24)17(15(14)10-20)13-6-4-3-5-7-13/h3-7,11,14-15,17H,8-10H2,1-2H3/t14-,15-,17+/m1/s1.
What are the key properties of [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone?
[(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 375.45 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-5-methylsulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 166615852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).