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

C15H21BrN2O2 — CID 66831230

IUPACtert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(Br)ccc1N
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(16)6-7-12(11)17/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyZCZXHEWOKQMGPM-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.10
Rot. Bonds1

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

tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate (PubChem CID 66831230) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate
PubChem CID66831230
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nametert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1cc(Br)ccc1N
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(16)6-7-12(11)17/h6-7,9,13H,4-5,8,17H2,1-3H3
InChIKeyZCZXHEWOKQMGPM-UHFFFAOYSA-N
XLogP4.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate (CID 66831230) is tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1cc(Br)ccc1N.
What is the InChIKey of tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate?
The InChIKey is ZCZXHEWOKQMGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-4-5-13(18)11-9-10(16)6-7-12(11)17/h6-7,9,13H,4-5,8,17H2,1-3H3.
What are the key properties of tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 4.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-5-bromophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 66831230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).