tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate

C26H33N3O5 — CID 123545930

IUPACtert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CNC(=O)c3cc(-c4cccn4C(=O)OC(C)(C)C)ccc3[C@@H]2C1
InChIInChI=1S/C26H33N3O5/c1-25(2,3)33-23(31)28-14-17-13-27-22(30)19-12-16(9-10-18(19)20(17)15-28)21-8-7-11-29(21)24(32)34-26(4,5)6/h7-12,17,20H,13-15H2,1-6H3,(H,27,30)/t17-,20-/m1/s1
InChIKeyBOJGSIRMOXTIBP-YLJYHZDGSA-N
MW467.57 g/mol
LogP4.63
Rot. Bonds1

About tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate

tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate (PubChem CID 123545930) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
PubChem CID123545930
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nametert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CNC(=O)c3cc(-c4cccn4C(=O)OC(C)(C)C)ccc3[C@@H]2C1
InChIInChI=1S/C26H33N3O5/c1-25(2,3)33-23(31)28-14-17-13-27-22(30)19-12-16(9-10-18(19)20(17)15-28)21-8-7-11-29(21)24(32)34-26(4,5)6/h7-12,17,20H,13-15H2,1-6H3,(H,27,30)/t17-,20-/m1/s1
InChIKeyBOJGSIRMOXTIBP-YLJYHZDGSA-N
XLogP4.63
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 8-(4-fluorophenyl)-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 67167688
tert-butyl (3aR,10bR)-8-[3-(2-hydroxyethyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
CID 67167065
tert-butyl 2-(3-aminophenyl)pyrrole-1-carboxylate
CID 22461192
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl 2-[4-hydroxy-3-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]pyrrole-1-carboxylate
CID 69126541
tert-butyl 3-[(3R)-2-oxopyrrolidin-3-yl]azetidine-1-carboxylate
CID 124518782
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl 6-oxo-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-c]azepine-2-carboxylate
CID 58266862
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719
tert-butyl 8-fluoro-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 130003191
tert-butyl (3aR,6aS)-2-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 174181528

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The IUPAC name of tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate (CID 123545930) is tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CNC(=O)c3cc(-c4cccn4C(=O)OC(C)(C)C)ccc3[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
The InChIKey is BOJGSIRMOXTIBP-YLJYHZDGSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-25(2,3)33-23(31)28-14-17-13-27-22(30)19-12-16(9-10-18(19)20(17)15-28)21-8-7-11-29(21)24(32)34-26(4,5)6/h7-12,17,20H,13-15H2,1-6H3,(H,27,30)/t17-,20-/m1/s1.
What are the key properties of tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate?
tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,10bR)-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate is sourced from PubChem (CID 123545930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).