tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate

C15H24N4O3 — CID 58190356

IUPACtert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(O)cn1
InChIInChI=1S/C15H24N4O3/c1-10-8-18(14(21)22-15(3,4)5)9-11(2)19(10)13-16-6-12(20)7-17-13/h6-7,10-11,20H,8-9H2,1-5H3/t10-,11+
InChIKeyXPFULRKPHBDSIK-PHIMTYICSA-N
MW308.38 g/mol
LogP2.02
Rot. Bonds1

About tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate

tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 58190356) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
PubChem CID58190356
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nametert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(O)cn1
InChIInChI=1S/C15H24N4O3/c1-10-8-18(14(21)22-15(3,4)5)9-11(2)19(10)13-16-6-12(20)7-17-13/h6-7,10-11,20H,8-9H2,1-5H3/t10-,11+
InChIKeyXPFULRKPHBDSIK-PHIMTYICSA-N
XLogP2.02
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate (CID 58190356) is tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1c1ncc(O)cn1.
What is the InChIKey of tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XPFULRKPHBDSIK-PHIMTYICSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-10-8-18(14(21)22-15(3,4)5)9-11(2)19(10)13-16-6-12(20)7-17-13/h6-7,10-11,20H,8-9H2,1-5H3/t10-,11+.
What are the key properties of tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-4-(5-hydroxypyrimidin-2-yl)-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 58190356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).