tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

C20H29N5O5 — CID 118589521

IUPACtert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(O)C(NC(=O)CN1CC2(CCCN2C(=O)OC(C)(C)C)C1=O)c1ncccn1
InChIInChI=1S/C20H29N5O5/c1-13(26)15(16-21-8-6-9-22-16)23-14(27)11-24-12-20(17(24)28)7-5-10-25(20)18(29)30-19(2,3)4/h6,8-9,13,15,26H,5,7,10-12H2,1-4H3,(H,23,27)
InChIKeyKBIPWALHEOYJNF-UHFFFAOYSA-N
MW419.48 g/mol
LogP0.63
Rot. Bonds5

About tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate

tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (PubChem CID 118589521) has the molecular formula C20H29N5O5 and a molecular weight of 419.48 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
PubChem CID118589521
Molecular FormulaC20H29N5O5
Molecular Weight419.48 g/mol
Exact Mass419.22
IUPAC Nametert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
SMILESCC(O)C(NC(=O)CN1CC2(CCCN2C(=O)OC(C)(C)C)C1=O)c1ncccn1
InChIInChI=1S/C20H29N5O5/c1-13(26)15(16-21-8-6-9-22-16)23-14(27)11-24-12-20(17(24)28)7-5-10-25(20)18(29)30-19(2,3)4/h6,8-9,13,15,26H,5,7,10-12H2,1-4H3,(H,23,27)
InChIKeyKBIPWALHEOYJNF-UHFFFAOYSA-N
XLogP0.63
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate (CID 118589521) is tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is CC(O)C(NC(=O)CN1CC2(CCCN2C(=O)OC(C)(C)C)C1=O)c1ncccn1.
What is the InChIKey of tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
The InChIKey is KBIPWALHEOYJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O5/c1-13(26)15(16-21-8-6-9-22-16)23-14(27)11-24-12-20(17(24)28)7-5-10-25(20)18(29)30-19(2,3)4/h6,8-9,13,15,26H,5,7,10-12H2,1-4H3,(H,23,27).
What are the key properties of tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate?
tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2-hydroxy-1-pyrimidin-2-ylpropyl)amino]-2-oxoethyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate is sourced from PubChem (CID 118589521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).