tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate

C34H35N3O3 — CID 168920646

IUPACtert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(=O)c3cncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)C1
InChIInChI=1S/C34H35N3O3/c1-32(2,3)40-31(39)36-22-33(23-36)19-25(20-33)30(38)29-21-35-24-37(29)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,21,24-25H,19-20,22-23H2,1-3H3
InChIKeyIKXUIKDPFXJXMD-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.55
Rot. Bonds6

About tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 168920646) has the molecular formula C34H35N3O3 and a molecular weight of 533.67 g/mol. Its IUPAC name is tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID168920646
Molecular FormulaC34H35N3O3
Molecular Weight533.67 g/mol
Exact Mass533.27
IUPAC Nametert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(C(=O)c3cncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)C1
InChIInChI=1S/C34H35N3O3/c1-32(2,3)40-31(39)36-22-33(23-36)19-25(20-33)30(38)29-21-35-24-37(29)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,21,24-25H,19-20,22-23H2,1-3H3
InChIKeyIKXUIKDPFXJXMD-UHFFFAOYSA-N
XLogP6.55
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 6-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 158081804
tert-butyl 4-[(Z)-2-(5-methyl-1-tritylimidazol-4-yl)ethenyl]piperidine-1-carboxylate
CID 66853156
tert-butyl 6-(4-phenylphenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596666
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 6-[methyl(phenylmethoxycarbonyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163274863
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 168920646) is tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(C(=O)c3cncn3C(c3ccccc3)(c3ccccc3)c3ccccc3)C2)C1.
What is the InChIKey of tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IKXUIKDPFXJXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3/c1-32(2,3)40-31(39)36-22-33(23-36)19-25(20-33)30(38)29-21-35-24-37(29)34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,21,24-25H,19-20,22-23H2,1-3H3.
What are the key properties of tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 533.67 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-tritylimidazole-4-carbonyl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 168920646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).