4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

C27H31N3O4 — CID 67410613

IUPAC4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CC(c1c[nH]c3ccccc13)N2C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-25(31)29-14-13-22-24(29)15-23(20-16-28-21-12-8-7-11-19(20)21)30(22)26(32)33-17-18-9-5-4-6-10-18/h4-12,16,22-24,28H,13-15,17H2,1-3H3/t22-,23?,24-/m1/s1
InChIKeyZXHINXIFBXWSOP-NZNOWSIYSA-N
MW461.56 g/mol
LogP5.63
Rot. Bonds3

About 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 67410613) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
PubChem CID67410613
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CC(c1c[nH]c3ccccc13)N2C(=O)OCc1ccccc1
InChIInChI=1S/C27H31N3O4/c1-27(2,3)34-25(31)29-14-13-22-24(29)15-23(20-16-28-21-12-8-7-11-19(20)21)30(22)26(32)33-17-18-9-5-4-6-10-18/h4-12,16,22-24,28H,13-15,17H2,1-3H3/t22-,23?,24-/m1/s1
InChIKeyZXHINXIFBXWSOP-NZNOWSIYSA-N
XLogP5.63
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 100981666
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 163919229
4-O,5-O-dibenzyl 1-O-tert-butyl (3aS,4R,6aR)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,4,5-tricarboxylate
CID 170612287
6-O-benzyl 1-O-tert-butyl 3-(hydroxymethyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1,6-dicarboxylate
CID 118578485
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate
CID 139047533
benzyl (3aR,6aR)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 143960726
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 67410613) is 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H]1CC(c1c[nH]c3ccccc13)N2C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The InChIKey is ZXHINXIFBXWSOP-NZNOWSIYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(2,3)34-25(31)29-14-13-22-24(29)15-23(20-16-28-21-12-8-7-11-19(20)21)30(22)26(32)33-17-18-9-5-4-6-10-18/h4-12,16,22-24,28H,13-15,17H2,1-3H3/t22-,23?,24-/m1/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (3aR,6aR)-5-(1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 67410613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).