tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate

C22H32N4O5 — CID 154838787

IUPACtert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate
SMILESCN(CCOc1ccccc1)CN1C(=O)NC2(CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C22H32N4O5/c1-21(2,3)31-20(29)25-12-8-11-22(15-25)18(27)26(19(28)23-22)16-24(4)13-14-30-17-9-6-5-7-10-17/h5-7,9-10H,8,11-16H2,1-4H3,(H,23,28)
InChIKeyICSGFURLYACHSE-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.28
Rot. Bonds6

About tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate

tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate (PubChem CID 154838787) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate
PubChem CID154838787
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate
SMILESCN(CCOc1ccccc1)CN1C(=O)NC2(CCCN(C(=O)OC(C)(C)C)C2)C1=O
InChIInChI=1S/C22H32N4O5/c1-21(2,3)31-20(29)25-12-8-11-22(15-25)18(27)26(19(28)23-22)16-24(4)13-14-30-17-9-6-5-7-10-17/h5-7,9-10H,8,11-16H2,1-4H3,(H,23,28)
InChIKeyICSGFURLYACHSE-UHFFFAOYSA-N
XLogP2.28
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl (4R,5S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 123675174
tert-butyl (5S)-1-oxo-2-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 96531973
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
tert-butyl 3-(N-hydroxyanilino)-3-methylpiperidine-1-carboxylate
CID 134853372
tert-butyl 2-(N-methylanilino)-1,7-diazaspiro[2.5]oct-1-ene-7-carboxylate
CID 10903160
tert-butyl 3-(oxiran-2-ylmethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 18931289
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl (3S)-2-oxospiro[1,4-dihydroquinoline-3,3'-piperidine]-1'-carboxylate
CID 86318513
tert-butyl (3S)-3-hydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 97172659
1-O-tert-butyl 2-O-methyl 2-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxylate
CID 113345952

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate?
The IUPAC name of tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate (CID 154838787) is tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate is CN(CCOc1ccccc1)CN1C(=O)NC2(CCCN(C(=O)OC(C)(C)C)C2)C1=O.
What is the InChIKey of tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate?
The InChIKey is ICSGFURLYACHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-21(2,3)31-20(29)25-12-8-11-22(15-25)18(27)26(19(28)23-22)16-24(4)13-14-30-17-9-6-5-7-10-17/h5-7,9-10H,8,11-16H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate?
tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[methyl(2-phenoxyethyl)amino]methyl]-2,4-dioxo-1,3,9-triazaspiro[4.5]decane-9-carboxylate is sourced from PubChem (CID 154838787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).