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

C25H30N2O4 — CID 67167065

IUPACtert-butyl (3aR,10bR)-8-[3-(2-hydroxyethyl)phenyl]-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(-c4cccc(CCO)c4)ccc3[C@@H]2C1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(30)27-14-19-13-26-23(29)21-12-18(7-8-20(21)22(19)15-27)17-6-4-5-16(11-17)9-10-28/h4-8,11-12,19,22,28H,9-10,13-15H2,1-3H3,(H,26,29)/t19-,22-/m1/s1
InChIKeyWBYFWSPQLBQFCN-DENIHFKCSA-N
MW422.53 g/mol
LogP3.58
Rot. Bonds3

About 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

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 (PubChem CID 67167065) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3aR,10bR)-8-[3-(2-hydroxyethyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylate
PubChem CID67167065
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl (3aR,10bR)-8-[3-(2-hydroxyethyl)phenyl]-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(-c4cccc(CCO)c4)ccc3[C@@H]2C1
InChIInChI=1S/C25H30N2O4/c1-25(2,3)31-24(30)27-14-19-13-26-23(29)21-12-18(7-8-20(21)22(19)15-27)17-6-4-5-16(11-17)9-10-28/h4-8,11-12,19,22,28H,9-10,13-15H2,1-3H3,(H,26,29)/t19-,22-/m1/s1
InChIKeyWBYFWSPQLBQFCN-DENIHFKCSA-N
XLogP3.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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-[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
[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate
CID 137351469
tert-butyl 4-[3-(2-hydroxyethyl)phenoxy]piperidine-1-carboxylate
CID 129294526
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl 6-oxo-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-c]azepine-2-carboxylate
CID 58266862
tert-butyl (3aR,6aS)-5-[2-(3-chlorophenyl)ethylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270811
tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 165340882
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C[C@H]2CNC(=O)c3cc(-c4cccc(CCO)c4)ccc3[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is WBYFWSPQLBQFCN-DENIHFKCSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)31-24(30)27-14-19-13-26-23(29)21-12-18(7-8-20(21)22(19)15-27)17-6-4-5-16(11-17)9-10-28/h4-8,11-12,19,22,28H,9-10,13-15H2,1-3H3,(H,26,29)/t19-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 422.53 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67167065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).