[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

C22H29N3O2 — CID 171915540

IUPAC[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCCCN1C[C@H]2CN(C(=O)c3cnoc3C)[C@H](c3ccccc3C)[C@H]2C1
InChIInChI=1S/C22H29N3O2/c1-4-5-10-24-12-17-13-25(22(26)19-11-23-27-16(19)3)21(20(17)14-24)18-9-7-6-8-15(18)2/h6-9,11,17,20-21H,4-5,10,12-14H2,1-3H3/t17-,20-,21+/m0/s1
InChIKeyOQCIZYWWRSKLLS-DZFGPLHGSA-N
MW367.49 g/mol
LogP3.84
Rot. Bonds5

About [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 171915540) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID171915540
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCCCCN1C[C@H]2CN(C(=O)c3cnoc3C)[C@H](c3ccccc3C)[C@H]2C1
InChIInChI=1S/C22H29N3O2/c1-4-5-10-24-12-17-13-25(22(26)19-11-23-27-16(19)3)21(20(17)14-24)18-9-7-6-8-15(18)2/h6-9,11,17,20-21H,4-5,10,12-14H2,1-3H3/t17-,20-,21+/m0/s1
InChIKeyOQCIZYWWRSKLLS-DZFGPLHGSA-N
XLogP3.84
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (CID 171915540) is [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is CCCCN1C[C@H]2CN(C(=O)c3cnoc3C)[C@H](c3ccccc3C)[C@H]2C1.
What is the InChIKey of [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is OQCIZYWWRSKLLS-DZFGPLHGSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-4-5-10-24-12-17-13-25(22(26)19-11-23-27-16(19)3)21(20(17)14-24)18-9-7-6-8-15(18)2/h6-9,11,17,20-21H,4-5,10,12-14H2,1-3H3/t17-,20-,21+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
[(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 367.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-2-butyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 171915540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).