tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C14H20N4O3 — CID 58190338

IUPACtert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(O)cn1
InChIInChI=1S/C14H20N4O3/c1-14(2,3)21-13(20)18-8-9-4-10(18)7-17(9)12-15-5-11(19)6-16-12/h5-6,9-10,19H,4,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPPPSEEFTMSVWTJ-UWVGGRQHSA-N
MW292.34 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58190338) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58190338
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Nametert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(O)cn1
InChIInChI=1S/C14H20N4O3/c1-14(2,3)21-13(20)18-8-9-4-10(18)7-17(9)12-15-5-11(19)6-16-12/h5-6,9-10,19H,4,7-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyPPPSEEFTMSVWTJ-UWVGGRQHSA-N
XLogP1.38
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 58190338) is tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc(O)cn1.
What is the InChIKey of tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PPPSEEFTMSVWTJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-14(2,3)21-13(20)18-8-9-4-10(18)7-17(9)12-15-5-11(19)6-16-12/h5-6,9-10,19H,4,7-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-(5-hydroxypyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58190338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).