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

C28H42Br2N6O7 — CID 164959148

IUPAC2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC(Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.Oc1cnc(Br)nc1
InChIInChI=1S/C14H20BrN3O3.C10H19NO3.C4H3BrN2O/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4;5-4-6-1-3(8)2-7-4/h6-7,9-10H,5,8H2,1-4H3;7-8,12H,5-6H2,1-4H3;1-2,8H/t9-,10?;7-,8-;/m00./s1
InChIKeyBOVLDZZURJPSRQ-RTQOBVHZSA-N
MW734.49 g/mol
LogP5.34
Rot. Bonds2

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

2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate (PubChem CID 164959148) has the molecular formula C28H42Br2N6O7 and a molecular weight of 734.49 g/mol. Its IUPAC name is 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
PubChem CID164959148
Molecular FormulaC28H42Br2N6O7
Molecular Weight734.49 g/mol
Exact Mass732.15
IUPAC Name2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CC(Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.Oc1cnc(Br)nc1
InChIInChI=1S/C14H20BrN3O3.C10H19NO3.C4H3BrN2O/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4;5-4-6-1-3(8)2-7-4/h6-7,9-10H,5,8H2,1-4H3;7-8,12H,5-6H2,1-4H3;1-2,8H/t9-,10?;7-,8-;/m00./s1
InChIKeyBOVLDZZURJPSRQ-RTQOBVHZSA-N
XLogP5.34
TPSA160.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.49
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2S,4R)-2-methyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-6-yloxy)pyrrolidine-1-carboxylate
CID 154675940
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2S,4R)-4-(6-methoxypyrimidin-4-yl)oxy-2-methylpyrrolidine-1-carboxylate
CID 147795105
tert-butyl (2S,4R)-4-furo[2,3-d]pyrimidin-4-yloxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;4-chlorofuro[2,3-d]pyrimidine
CID 165049993
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl (2R,4R)-2-ethenyl-4-[(6-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 156738685
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[[6-(trifluoromethyl)-3-pyridinyl]oxy]pyrrolidine-1,2-dicarboxylate
CID 165147870

Frequently Asked Questions

What is the IUPAC name of 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate (CID 164959148) is 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate is C[C@H]1CC(Oc2cnc(Br)nc2)CN1C(=O)OC(C)(C)C.C[C@H]1C[C@H](O)CN1C(=O)OC(C)(C)C.Oc1cnc(Br)nc1.
What is the InChIKey of 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
The InChIKey is BOVLDZZURJPSRQ-RTQOBVHZSA-N. The full InChI is InChI=1S/C14H20BrN3O3.C10H19NO3.C4H3BrN2O/c1-9-5-10(20-11-6-16-12(15)17-7-11)8-18(9)13(19)21-14(2,3)4;1-7-5-8(12)6-11(7)9(13)14-10(2,3)4;5-4-6-1-3(8)2-7-4/h6-7,9-10H,5,8H2,1-4H3;7-8,12H,5-6H2,1-4H3;1-2,8H/t9-,10?;7-,8-;/m00./s1.
What are the key properties of 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate?
2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate has a molecular weight of 734.49 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyrimidin-5-ol;tert-butyl (2S)-4-(2-bromopyrimidin-5-yl)oxy-2-methylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 164959148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).