tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate

C18H28N4O3 — CID 166395241

IUPACtert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(O)(C2CCN(c3nccc(N)n3)CC2)C1
InChIInChI=1S/C18H28N4O3/c1-17(2,3)25-15(23)12-10-18(24,11-12)13-5-8-22(9-6-13)16-20-7-4-14(19)21-16/h4,7,12-13,24H,5-6,8-11H2,1-3H3,(H2,19,20,21)
InChIKeyRDYSOLNVUWHZOI-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.76
Rot. Bonds3

About tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate

tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate (PubChem CID 166395241) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate
PubChem CID166395241
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CC(O)(C2CCN(c3nccc(N)n3)CC2)C1
InChIInChI=1S/C18H28N4O3/c1-17(2,3)25-15(23)12-10-18(24,11-12)13-5-8-22(9-6-13)16-20-7-4-14(19)21-16/h4,7,12-13,24H,5-6,8-11H2,1-3H3,(H2,19,20,21)
InChIKeyRDYSOLNVUWHZOI-UHFFFAOYSA-N
XLogP1.76
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate (CID 166395241) is tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate is CC(C)(C)OC(=O)C1CC(O)(C2CCN(c3nccc(N)n3)CC2)C1.
What is the InChIKey of tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate?
The InChIKey is RDYSOLNVUWHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-17(2,3)25-15(23)12-10-18(24,11-12)13-5-8-22(9-6-13)16-20-7-4-14(19)21-16/h4,7,12-13,24H,5-6,8-11H2,1-3H3,(H2,19,20,21).
What are the key properties of tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate?
tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-3-hydroxycyclobutane-1-carboxylate is sourced from PubChem (CID 166395241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).