benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C27H33F2N3O4 — CID 67517814

IUPACbenzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)C(N)C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C27H33F2N3O4/c1-27(2,3)24(30)25(33)31-12-11-22-23(31)18(16-35-19-9-10-20(28)21(29)13-19)14-32(22)26(34)36-15-17-7-5-4-6-8-17/h4-10,13,18,22-24H,11-12,14-16,30H2,1-3H3
InChIKeyULLBAGLYPSNMIJ-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.96
Rot. Bonds6

About benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67517814) has the molecular formula C27H33F2N3O4 and a molecular weight of 501.57 g/mol. Its IUPAC name is benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67517814
Molecular FormulaC27H33F2N3O4
Molecular Weight501.57 g/mol
Exact Mass501.24
IUPAC Namebenzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)C(N)C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1
InChIInChI=1S/C27H33F2N3O4/c1-27(2,3)24(30)25(33)31-12-11-22-23(31)18(16-35-19-9-10-20(28)21(29)13-19)14-32(22)26(34)36-15-17-7-5-4-6-8-17/h4-10,13,18,22-24H,11-12,14-16,30H2,1-3H3
InChIKeyULLBAGLYPSNMIJ-UHFFFAOYSA-N
XLogP3.96
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67517814) is benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)C(N)C(=O)N1CCC2C1C(COc1ccc(F)c(F)c1)CN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is ULLBAGLYPSNMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O4/c1-27(2,3)24(30)25(33)31-12-11-22-23(31)18(16-35-19-9-10-20(28)21(29)13-19)14-32(22)26(34)36-15-17-7-5-4-6-8-17/h4-10,13,18,22-24H,11-12,14-16,30H2,1-3H3.
What are the key properties of benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 501.57 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67517814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).