benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H39F2N3O5 — CID 67607614

About benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 67607614) has the molecular formula C31H39F2N3O5 and a molecular weight of 571.67 g/mol. Its IUPAC name is benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 67607614
• Molecular Formula: C31H39F2N3O5
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.29
• IUPAC Name: benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)CN2C1CCOCC1
• InChI: InChI=1S/C31H39F2N3O5/c1-31(2,3)28(34-30(38)40-19-20-7-5-4-6-8-20)29(37)35-14-11-25-27(35)26(18-36(25)21-12-15-39-16-13-21)41-22-9-10-23(32)24(33)17-22/h4-10,17,21,25-28H,11-16,18-19H2,1-3H3,(H,34,38)
• InChIKey: KCNVENSVSKEOAM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 67607614) is benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N1CCC2C1C(Oc1ccc(F)c(F)c1)CN2C1CCOCC1.

What is the InChIKey of benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KCNVENSVSKEOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N3O5/c1-31(2,3)28(34-30(38)40-19-20-7-5-4-6-8-20)29(37)35-14-11-25-27(35)26(18-36(25)21-12-15-39-16-13-21)41-22-9-10-23(32)24(33)17-22/h4-10,17,21,25-28H,11-16,18-19H2,1-3H3,(H,34,38).

What are the key properties of benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 571.67 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67607614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).