tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate

C14H20BrN3O3 — CID 154675892

IUPACtert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrN3O3/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyXRVRDYMULNTYGC-VHSXEESVSA-N
MW358.24 g/mol
LogP3.02
Rot. Bonds2

About tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 154675892) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate
PubChem CID154675892
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Nametert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20BrN3O3/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10+/m0/s1
InChIKeyXRVRDYMULNTYGC-VHSXEESVSA-N
XLogP3.02
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate (CID 154675892) is tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@@H](Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is XRVRDYMULNTYGC-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4/h6-7,9-10H,5,8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 358.24 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 154675892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).