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Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate

C17H22BrNO3 — CID 123275123

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCOc3c(Br)cccc3[C@@H]2C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(20)19-9-11-7-8-21-15-12(13(11)10-19)5-4-6-14(15)18/h4-6,11,13H,7-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyQMQTXBPPQCFVFB-WCQYABFASA-N
MW368.27 g/mol
LogP4.18
Rot. Bonds

About Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate

Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate (PubChem CID 123275123) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate.

Molecular Properties

Compound NameTert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
PubChem CID123275123
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCOc3c(Br)cccc3[C@@H]2C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(20)19-9-11-7-8-21-15-12(13(11)10-19)5-4-6-14(15)18/h4-6,11,13H,7-10H2,1-3H3/t11-,13+/m0/s1
InChIKeyQMQTXBPPQCFVFB-WCQYABFASA-N
XLogP4.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The IUPAC name of Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate (CID 123275123) is tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate.
What is the SMILES notation for Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The canonical SMILES for Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCOc3c(Br)cccc3[C@@H]2C1.
What is the InChIKey of Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The InChIKey is QMQTXBPPQCFVFB-WCQYABFASA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(20)19-9-11-7-8-21-15-12(13(11)10-19)5-4-6-14(15)18/h4-6,11,13H,7-10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate has a molecular weight of 368.27 g/mol, XLogP of 4.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate is sourced from PubChem (CID 123275123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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