tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate

C19H24BrN3O3 — CID 91212073

IUPACtert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)CNC1=NCc2ccc(Br)cc21
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-8-4-5-15(23)16(24)11-22-17-14-9-13(20)7-6-12(14)10-21-17/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,21,22)
InChIKeyGLTLFQTXEMYSJP-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate (PubChem CID 91212073) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate
PubChem CID91212073
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Nametert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)CNC1=NCc2ccc(Br)cc21
InChIInChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-8-4-5-15(23)16(24)11-22-17-14-9-13(20)7-6-12(14)10-21-17/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,21,22)
InChIKeyGLTLFQTXEMYSJP-UHFFFAOYSA-N
XLogP3.27
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-bromo-2,3-dihydro-1H-inden-2-amine;tert-butyl 2-[(5-bromo-2,3-dihydro-1H-inden-2-yl)carbamoyl]pyrrolidine-1-carboxylate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
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tert-butyl 5-bromo-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]indazole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate (CID 91212073) is tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(=O)CNC1=NCc2ccc(Br)cc21.
What is the InChIKey of tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate?
The InChIKey is GLTLFQTXEMYSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-19(2,3)26-18(25)23-8-4-5-15(23)16(24)11-22-17-14-9-13(20)7-6-12(14)10-21-17/h6-7,9,15H,4-5,8,10-11H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(6-bromo-3H-isoindol-1-yl)amino]acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91212073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).