tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate

C13H18BrN3O2 — CID 164632954

IUPACtert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)cn1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-6-4-5-10(17)11-15-7-9(14)8-16-11/h7-8,10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyLDCGOFBXCRBWGH-JTQLQIEISA-N
MW328.21 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate (PubChem CID 164632954) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
PubChem CID164632954
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nametert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)cn1
InChIInChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-6-4-5-10(17)11-15-7-9(14)8-16-11/h7-8,10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyLDCGOFBXCRBWGH-JTQLQIEISA-N
XLogP3.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)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 (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate (CID 164632954) is tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)cn1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is LDCGOFBXCRBWGH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-6-4-5-10(17)11-15-7-9(14)8-16-11/h7-8,10H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 164632954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).