tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate

C15H21BrN2O2 — CID 125453443

IUPACtert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-12(17)13(18)10-5-4-6-11(16)9-10/h4-6,9,12-13H,7-8,17H2,1-3H3/t12-,13-/m1/s1
InChIKeyWFAZICBXBANFPD-CHWSQXEVSA-N
MW341.25 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate (PubChem CID 125453443) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
PubChem CID125453443
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nametert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)[C@H]1c1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-12(17)13(18)10-5-4-6-11(16)9-10/h4-6,9,12-13H,7-8,17H2,1-3H3/t12-,13-/m1/s1
InChIKeyWFAZICBXBANFPD-CHWSQXEVSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate (CID 125453443) is tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N)[C@H]1c1cccc(Br)c1.
What is the InChIKey of tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
The InChIKey is WFAZICBXBANFPD-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-8-7-12(17)13(18)10-5-4-6-11(16)9-10/h4-6,9,12-13H,7-8,17H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-amino-2-(3-bromophenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 125453443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).