tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate

C14H22N4O3 — CID 58190326

IUPACtert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(O)cn1
InChIInChI=1S/C14H22N4O3/c1-10-9-17(13(20)21-14(2,3)4)5-6-18(10)12-15-7-11(19)8-16-12/h7-8,10,19H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyOCUVTMLOQLDQIL-JTQLQIEISA-N
MW294.35 g/mol
LogP1.63
Rot. Bonds1

About tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 58190326) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
PubChem CID58190326
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Nametert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(O)cn1
InChIInChI=1S/C14H22N4O3/c1-10-9-17(13(20)21-14(2,3)4)5-6-18(10)12-15-7-11(19)8-16-12/h7-8,10,19H,5-6,9H2,1-4H3/t10-/m0/s1
InChIKeyOCUVTMLOQLDQIL-JTQLQIEISA-N
XLogP1.63
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate (CID 58190326) is tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(O)cn1.
What is the InChIKey of tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is OCUVTMLOQLDQIL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4O3/c1-10-9-17(13(20)21-14(2,3)4)5-6-18(10)12-15-7-11(19)8-16-12/h7-8,10,19H,5-6,9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(5-hydroxypyrimidin-2-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58190326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).