tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate

C19H22BrN3O3 — CID 70831318

IUPACtert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nccc2cc(Br)ccc12
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(25)23-10-4-5-15(23)17(24)22-16-14-7-6-13(20)11-12(14)8-9-21-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,22,24)/t15-/m0/s1
InChIKeyUFEACPSYMOGLKB-HNNXBMFYSA-N
MW420.31 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70831318) has the molecular formula C19H22BrN3O3 and a molecular weight of 420.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70831318
Molecular FormulaC19H22BrN3O3
Molecular Weight420.31 g/mol
Exact Mass419.08
IUPAC Nametert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nccc2cc(Br)ccc12
InChIInChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(25)23-10-4-5-15(23)17(24)22-16-14-7-6-13(20)11-12(14)8-9-21-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,22,24)/t15-/m0/s1
InChIKeyUFEACPSYMOGLKB-HNNXBMFYSA-N
XLogP4.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate (CID 70831318) is tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nccc2cc(Br)ccc12.
What is the InChIKey of tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UFEACPSYMOGLKB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22BrN3O3/c1-19(2,3)26-18(25)23-10-4-5-15(23)17(24)22-16-14-7-6-13(20)11-12(14)8-9-21-16/h6-9,11,15H,4-5,10H2,1-3H3,(H,21,22,24)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 420.31 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-bromoisoquinolin-1-yl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70831318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).