tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

C16H22BrFN2O2 — CID 137461470

IUPACtert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)[C@H]1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-7-6-13(19)14(20)9-10-4-5-12(18)11(17)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14-/m1/s1
InChIKeyGGDPEGSHEKXYCL-ZIAGYGMSSA-N
MW373.27 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 137461470) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID137461470
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Nametert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](N)[C@H]1Cc1ccc(F)c(Br)c1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-7-6-13(19)14(20)9-10-4-5-12(18)11(17)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14-/m1/s1
InChIKeyGGDPEGSHEKXYCL-ZIAGYGMSSA-N
XLogP3.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.47
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-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (CID 137461470) is tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N)[C@H]1Cc1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is GGDPEGSHEKXYCL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-7-6-13(19)14(20)9-10-4-5-12(18)11(17)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R,3R)-3-amino-2-[(3-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 373.27 g/mol, XLogP of 3.47, 2 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-bromo-4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 137461470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).