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

C23H29N3O3 — CID 171908279

IUPAC[(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCOc1ccc([C@H]2[C@H]3CN(CC4CCC4)C[C@H]3CN2C(=O)c2coc(C)n2)cc1
InChIInChI=1S/C23H29N3O3/c1-15-24-21(14-29-15)23(27)26-12-18-11-25(10-16-4-3-5-16)13-20(18)22(26)17-6-8-19(28-2)9-7-17/h6-9,14,16,18,20,22H,3-5,10-13H2,1-2H3/t18-,20-,22-/m0/s1
InChIKeyWSHMBDPIEMCICB-VCOUNFBDSA-N
MW395.50 g/mol
LogP3.54
Rot. Bonds5

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

[(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (PubChem CID 171908279) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
PubChem CID171908279
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone
SMILESCOc1ccc([C@H]2[C@H]3CN(CC4CCC4)C[C@H]3CN2C(=O)c2coc(C)n2)cc1
InChIInChI=1S/C23H29N3O3/c1-15-24-21(14-29-15)23(27)26-12-18-11-25(10-16-4-3-5-16)13-20(18)22(26)17-6-8-19(28-2)9-7-17/h6-9,14,16,18,20,22H,3-5,10-13H2,1-2H3/t18-,20-,22-/m0/s1
InChIKeyWSHMBDPIEMCICB-VCOUNFBDSA-N
XLogP3.54
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone (CID 171908279) is [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is COc1ccc([C@H]2[C@H]3CN(CC4CCC4)C[C@H]3CN2C(=O)c2coc(C)n2)cc1.
What is the InChIKey of [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
The InChIKey is WSHMBDPIEMCICB-VCOUNFBDSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-24-21(14-29-15)23(27)26-12-18-11-25(10-16-4-3-5-16)13-20(18)22(26)17-6-8-19(28-2)9-7-17/h6-9,14,16,18,20,22H,3-5,10-13H2,1-2H3/t18-,20-,22-/m0/s1.
What are the key properties of [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone?
[(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone has a molecular weight of 395.50 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-2-(cyclobutylmethyl)-4-(4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 171908279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).