tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C20H23BrN2O2 — CID 58209572

IUPACtert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-17-9-13(17)10-18(23)16-8-14(11-22-16)12-4-6-15(21)7-5-12/h4-7,11,13,17-18H,8-10H2,1-3H3/t13-,17-,18+/m1/s1
InChIKeyIPEDWMCAFQCXQM-XWIAVFTESA-N
MW403.32 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58209572) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58209572
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Nametert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1
InChIInChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-17-9-13(17)10-18(23)16-8-14(11-22-16)12-4-6-15(21)7-5-12/h4-7,11,13,17-18H,8-10H2,1-3H3/t13-,17-,18+/m1/s1
InChIKeyIPEDWMCAFQCXQM-XWIAVFTESA-N
XLogP5.03
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.32
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-[(4-bromophenyl)methyl]pyrrolidine-1-carboxylate
CID 165935229
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate
CID 58490465
tert-butyl (2S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490570
tert-butyl (2S,5S)-2-[4-(4-bromo-2-fluorophenyl)-3H-pyrrol-2-yl]-5-methylpyrrolidine-1-carboxylate
CID 161533271
Tert-butyl 3-(4-bromobenzyl)piperidine-1-carboxylate
CID 145865711
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-5-fluoro-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 161844608
tert-butyl (2S)-2-(7-bromo-6-fluoro-4,5-dihydro-1H-benzo[e]indol-2-yl)pyrrolidine-1-carboxylate
CID 161976932
Tert-butyl 4-(4-bromobenzyl)piperidine-1-carboxylate
CID 10760574
Tert-butyl 4-(1-(4-bromophenyl)vinyl)piperidine-1-carboxylate
CID 22890525
tert-butyl (1R,5S)-6-(4-bromophenyl)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25129869
Tert-butyl 1-(4-bromophenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 53432548
Tert-butyl 2-[2-(4-bromophenyl)ethyl]pyrrolidine-1-carboxylate
CID 58185539

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58209572) is tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is IPEDWMCAFQCXQM-XWIAVFTESA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-17-9-13(17)10-18(23)16-8-14(11-22-16)12-4-6-15(21)7-5-12/h4-7,11,13,17-18H,8-10H2,1-3H3/t13-,17-,18+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 403.32 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58209572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).