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

C23H29N3O3 — CID 170513193

IUPAC1-[(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
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3ocnc3C)C[C@H]2CN1C(=O)CC(C)C
InChIInChI=1S/C23H29N3O3/c1-14(2)9-20(27)26-11-17-10-25(23(28)22-16(4)24-13-29-22)12-19(17)21(26)18-8-6-5-7-15(18)3/h5-8,13-14,17,19,21H,9-12H2,1-4H3/t17-,19-,21+/m0/s1
InChIKeyPVKSHRWWTUTBKT-HFSMHLIXSA-N
MW395.50 g/mol
LogP3.61
Rot. Bonds4

About 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

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 (PubChem CID 170513193) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID170513193
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name1-[(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
SMILESCc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3ocnc3C)C[C@H]2CN1C(=O)CC(C)C
InChIInChI=1S/C23H29N3O3/c1-14(2)9-20(27)26-11-17-10-25(23(28)22-16(4)24-13-29-22)12-19(17)21(26)18-8-6-5-7-15(18)3/h5-8,13-14,17,19,21H,9-12H2,1-4H3/t17-,19-,21+/m0/s1
InChIKeyPVKSHRWWTUTBKT-HFSMHLIXSA-N
XLogP3.61
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(1,3-oxazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methoxypropan-1-one
CID 170511769
1-[(3aR,4S,6aS)-2-(3-methoxypropanoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-4-methylpentan-1-one
CID 170504238
1-[(3aR,4S,6aS)-2-(4-chlorobenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170508490
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(pyrazine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166615308
1-[(3aR,4S,6aS)-2-(2-amino-6-methylpyrimidine-4-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170513177
1-[(3aS,4R,6aR)-2-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
CID 171706883
1-[(3aR,4S,6aS)-4-(2-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 171387013
(3aS,4R,6aR)-N,N-dimethyl-4-(2-methylphenyl)-2-(oxane-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 166616245
[(3aR,4R,6aS)-5-(2-methyl-1H-imidazole-5-carbonyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(furan-3-yl)methanone
CID 171385971
(3-chloro-4-methylpyrrolidin-1-yl)-(4-methyl-1,3-oxazol-5-yl)methanone
CID 131007255
1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
CID 171708053
1-[(3aR,4S,6aS)-5-(3-fluoro-5-methylbenzoyl)-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-hydroxyethanone
CID 171911751

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1[C@@H]1[C@H]2CN(C(=O)c3ocnc3C)C[C@H]2CN1C(=O)CC(C)C.
What is the InChIKey of 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?
The InChIKey is PVKSHRWWTUTBKT-HFSMHLIXSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14(2)9-20(27)26-11-17-10-25(23(28)22-16(4)24-13-29-22)12-19(17)21(26)18-8-6-5-7-15(18)3/h5-8,13-14,17,19,21H,9-12H2,1-4H3/t17-,19-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 395.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170513193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).