tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C19H25IN4O3 — CID 173018852

IUPACtert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILES[H]/N=C1\NC(=O)N(c2ccc(I)cc2)[C@@]12CCN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C19H25IN4O3/c1-12-11-19(9-10-23(12)17(26)27-18(2,3)4)15(21)22-16(25)24(19)14-7-5-13(20)6-8-14/h5-8,12H,9-11H2,1-4H3,(H2,21,22,25)/t12-,19+/m0/s1
InChIKeyYAXVBPFOCFZWGR-HXPMCKFVSA-N
MW484.34 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 173018852) has the molecular formula C19H25IN4O3 and a molecular weight of 484.34 g/mol. Its IUPAC name is tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID173018852
Molecular FormulaC19H25IN4O3
Molecular Weight484.34 g/mol
Exact Mass484.10
IUPAC Nametert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILES[H]/N=C1\NC(=O)N(c2ccc(I)cc2)[C@@]12CCN(C(=O)OC(C)(C)C)[C@@H](C)C2
InChIInChI=1S/C19H25IN4O3/c1-12-11-19(9-10-23(12)17(26)27-18(2,3)4)15(21)22-16(25)24(19)14-7-5-13(20)6-8-14/h5-8,12H,9-11H2,1-4H3,(H2,21,22,25)/t12-,19+/m0/s1
InChIKeyYAXVBPFOCFZWGR-HXPMCKFVSA-N
XLogP3.96
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-imino-2-oxo-1-(3,4,5-trimethylphenyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 140898920
tert-butyl 1,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155894383
tert-butyl (5R,7S)-7-methyl-2,2-dioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 70169773
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 3,3-dichloro-6-methyl-2-oxo-7-azaspiro[3.5]nonane-7-carboxylate
CID 168954589
tert-butyl (2S,4S)-4-hydroxy-2-methyl-4-(2-methylpropyl)piperidine-1-carboxylate
CID 129410392
tert-butyl (2S,4S)-4-hydroxy-4-(4-hydroxyphenyl)-2-methylpiperidine-1-carboxylate
CID 101245803
tert-butyl 1-(4-nitrophenyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118425079
tert-butyl 4-(aminomethyl)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 83851170
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl 4,10-dimethyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155892645
tert-butyl (2'S)-2-iodo-2'-methylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carboxylate
CID 169140154

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 173018852) is tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is [H]/N=C1\NC(=O)N(c2ccc(I)cc2)[C@@]12CCN(C(=O)OC(C)(C)C)[C@@H](C)C2.
What is the InChIKey of tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is YAXVBPFOCFZWGR-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H25IN4O3/c1-12-11-19(9-10-23(12)17(26)27-18(2,3)4)15(21)22-16(25)24(19)14-7-5-13(20)6-8-14/h5-8,12H,9-11H2,1-4H3,(H2,21,22,25)/t12-,19+/m0/s1.
What are the key properties of tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 484.34 g/mol, XLogP of 3.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R,7S)-4-imino-1-(4-iodophenyl)-7-methyl-2-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 173018852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).