tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate

C17H22BrNO3 — CID 91472169

IUPACtert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCOc3ccc(Br)cc3[C@H]2C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(20)19-9-11-6-7-21-15-5-4-12(18)8-13(15)14(11)10-19/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyDERPQXHRMXQSKB-FZMZJTMJSA-N
MW368.27 g/mol
LogP4.18
Rot. Bonds

About tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate

tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate (PubChem CID 91472169) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
PubChem CID91472169
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCOc3ccc(Br)cc3[C@H]2C1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(20)19-9-11-6-7-21-15-5-4-12(18)8-13(15)14(11)10-19/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t11-,14-/m0/s1
InChIKeyDERPQXHRMXQSKB-FZMZJTMJSA-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,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,10bR)-7-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate
CID 123275123
tert-butyl 7-bromo-4-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155895410
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719
tert-butyl 9-bromo-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carboxylate
CID 122439233
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
tert-butyl 4-(6-bromo-2H-chromen-3-yl)piperidine-1-carboxylate
CID 118863986
tert-butyl 13-methoxy-4-azatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-triene-4-carboxylate
CID 172803382
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 76520753
tert-butyl (3R,4R)-3-(aminomethyl)-4-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 57364946

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate (CID 91472169) is tert-butyl (3aR,10bS)-9-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,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,10bS)-9-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]2CCOc3ccc(Br)cc3[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
The InChIKey is DERPQXHRMXQSKB-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(20)19-9-11-6-7-21-15-5-4-12(18)8-13(15)14(11)10-19/h4-5,8,11,14H,6-7,9-10H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of tert-butyl (3aR,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate?
tert-butyl (3aR,10bS)-9-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,10bS)-9-bromo-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole-2-carboxylate is sourced from PubChem (CID 91472169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).