tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C21H30N4O3 — CID 140898920

IUPACtert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILES[H]/N=C1\NC(=O)N(c2cc(C)c(C)c(C)c2)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H30N4O3/c1-13-11-16(12-14(2)15(13)3)25-18(26)23-17(22)21(25)7-9-24(10-8-21)19(27)28-20(4,5)6/h11-12H,7-10H2,1-6H3,(H2,22,23,26)
InChIKeyVWJDEPBNIAZQJG-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.89
Rot. Bonds1

About tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 140898920) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID140898920
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Nametert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILES[H]/N=C1\NC(=O)N(c2cc(C)c(C)c(C)c2)C12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H30N4O3/c1-13-11-16(12-14(2)15(13)3)25-18(26)23-17(22)21(25)7-9-24(10-8-21)19(27)28-20(4,5)6/h11-12H,7-10H2,1-6H3,(H2,22,23,26)
InChIKeyVWJDEPBNIAZQJG-UHFFFAOYSA-N
XLogP3.89
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 173018852
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
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CID 67170370
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-hydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 155987130
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
4-(2,5-dioxopyrrol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 134249561
tert-butyl 4-[4-[8-imino-7-(4-isocyano-3-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylate
CID 88849862
tert-butyl 4-iminoazepane-1-carboxylate
CID 58958450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 140898920) is tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is [H]/N=C1\NC(=O)N(c2cc(C)c(C)c(C)c2)C12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is VWJDEPBNIAZQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-13-11-16(12-14(2)15(13)3)25-18(26)23-17(22)21(25)7-9-24(10-8-21)19(27)28-20(4,5)6/h11-12H,7-10H2,1-6H3,(H2,22,23,26).
What are the key properties of tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 140898920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).