tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate

C14H20BrN3O2 — CID 118045605

IUPACtert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N)c(Br)c2)C1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-5-4-9(8-18)10-6-11(15)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3,(H2,16,17)
InChIKeySBTSAGLKZPDQHX-UHFFFAOYSA-N
MW342.24 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate

tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 118045605) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID118045605
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cnc(N)c(Br)c2)C1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-5-4-9(8-18)10-6-11(15)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3,(H2,16,17)
InChIKeySBTSAGLKZPDQHX-UHFFFAOYSA-N
XLogP3.15
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate (CID 118045605) is tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is SBTSAGLKZPDQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)18-5-4-9(8-18)10-6-11(15)12(16)17-7-10/h6-7,9H,4-5,8H2,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-amino-5-bromo-3-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118045605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).