tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate

C17H21BrN2O2 — CID 59615850

IUPACtert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C#Cc1cc(Br)ccc1N
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-4-5-14(20)8-6-12-11-13(18)7-9-15(12)19/h7,9,11,14H,4-5,10,19H2,1-3H3
InChIKeyQOROSXYTKAMFAC-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.78
Rot. Bonds

About tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate (PubChem CID 59615850) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
PubChem CID59615850
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC Nametert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C#Cc1cc(Br)ccc1N
InChIInChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-4-5-14(20)8-6-12-11-13(18)7-9-15(12)19/h7,9,11,14H,4-5,10,19H2,1-3H3
InChIKeyQOROSXYTKAMFAC-UHFFFAOYSA-N
XLogP3.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]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 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate (CID 59615850) is tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C#Cc1cc(Br)ccc1N.
What is the InChIKey of tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
The InChIKey is QOROSXYTKAMFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-17(2,3)22-16(21)20-10-4-5-14(20)8-6-12-11-13(18)7-9-15(12)19/h7,9,11,14H,4-5,10,19H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate has a molecular weight of 365.27 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-amino-5-bromophenyl)ethynyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59615850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).