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

C20H23BrN2O2 — CID 58498652

IUPACtert-butyl (1R,3S,5R)-3-[5-(3-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(c2cccc(Br)c2)=CC1
InChIInChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-17-10-13(17)11-18(23)16-8-7-15(22-16)12-5-4-6-14(21)9-12/h4-7,9,13,17-18H,8,10-11H2,1-3H3/t13-,17-,18+/m1/s1
InChIKeyUKYJWEKXTFOEHR-XWIAVFTESA-N
MW403.32 g/mol
LogP5.03
Rot. Bonds2

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

tert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58498652) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58498652
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Nametert-butyl (1R,3S,5R)-3-[5-(3-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(c2cccc(Br)c2)=CC1
InChIInChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-17-10-13(17)11-18(23)16-8-7-15(22-16)12-5-4-6-14(21)9-12/h4-7,9,13,17-18H,8,10-11H2,1-3H3/t13-,17-,18+/m1/s1
InChIKeyUKYJWEKXTFOEHR-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 (2S,4S)-2-(5-bromo-3H-indol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 157256602
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-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58032049
tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58209543
tert-butyl (1R,3S,5R)-3-[4-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58209560
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58209572
tert-butyl (2S,5S)-2-(5-bromo-3H-indol-2-yl)-5-methylpyrrolidine-1-carboxylate
CID 58384646
tert-butyl 2-(5-bromo-3H-indol-2-yl)pyrrolidine-1-carboxylate
CID 58403878
tert-butyl (2S)-2-[4-(3-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490445
tert-butyl (2S,5R)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-5-phenylpyrrolidine-1-carboxylate
CID 58490805
tert-butyl (1R,5R)-3-[4-(4-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58498838
tert-butyl 2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58498851

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58498652) is tert-butyl (1R,3S,5R)-3-[5-(3-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-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[5-(3-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(c2cccc(Br)c2)=CC1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is UKYJWEKXTFOEHR-XWIAVFTESA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-20(2,3)25-19(24)23-17-10-13(17)11-18(23)16-8-7-15(22-16)12-5-4-6-14(21)9-12/h4-7,9,13,17-18H,8,10-11H2,1-3H3/t13-,17-,18+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[5-(3-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-[5-(3-bromophenyl)-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58498652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).