tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C16H23N5O3 — CID 146405717

IUPACtert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2
InChIInChI=1S/C16H23N5O3/c1-15(2,3)24-14(23)20-6-4-16(5-7-20)10-21(13(22)19-16)12-8-17-11-18-9-12/h8-9,11H,4-7,10H2,1-3H3,(H,19,22)
InChIKeyRBKQXWMGWNFMLQ-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 146405717) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID146405717
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Nametert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2
InChIInChI=1S/C16H23N5O3/c1-15(2,3)24-14(23)20-6-4-16(5-7-20)10-21(13(22)19-16)12-8-17-11-18-9-12/h8-9,11H,4-7,10H2,1-3H3,(H,19,22)
InChIKeyRBKQXWMGWNFMLQ-UHFFFAOYSA-N
XLogP1.78
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(5-bromo-4-methoxypyrimidin-2-yl)-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139532329
tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 56973607
tert-butyl 2-(5-amino-3-pyridinyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 171627167
tert-butyl (5S)-3-oxo-1,2,7-triazaspiro[4.4]nonane-7-carboxylate
CID 124710760
tert-butyl (5R)-3-(2-methoxyethyl)-2-oxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
CID 177216424
tert-butyl 4-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379511
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
CID 25212666
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 2,4-dioxo-3-(4-phenylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 57385245
tert-butyl 9-(1-methyl-6-oxopyridazin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 130449700
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 146405717) is tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cncnc1)C(=O)N2.
What is the InChIKey of tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is RBKQXWMGWNFMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-15(2,3)24-14(23)20-6-4-16(5-7-20)10-21(13(22)19-16)12-8-17-11-18-9-12/h8-9,11H,4-7,10H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-pyrimidin-5-yl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 146405717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).