tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate

C27H33N3O2 — CID 134946078

IUPACtert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC1=N[C@@H](c3ccccc3)[C@H](c3ccccc3)N1C2
InChIInChI=1S/C27H33N3O2/c1-26(2,3)32-25(31)29-16-14-27(15-17-29)18-22-28-23(20-10-6-4-7-11-20)24(30(22)19-27)21-12-8-5-9-13-21/h4-13,23-24H,14-19H2,1-3H3/t23-,24-/m0/s1
InChIKeyCZOFRUIAUHQEOL-ZEQRLZLVSA-N
MW431.58 g/mol
LogP5.60
Rot. Bonds2

About tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate

tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate (PubChem CID 134946078) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate
PubChem CID134946078
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Nametert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CC1=N[C@@H](c3ccccc3)[C@H](c3ccccc3)N1C2
InChIInChI=1S/C27H33N3O2/c1-26(2,3)32-25(31)29-16-14-27(15-17-29)18-22-28-23(20-10-6-4-7-11-20)24(30(22)19-27)21-12-8-5-9-13-21/h4-13,23-24H,14-19H2,1-3H3/t23-,24-/m0/s1
InChIKeyCZOFRUIAUHQEOL-ZEQRLZLVSA-N
XLogP5.60
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S,5R)-2-methyl-4,5-diphenyl-4,5-dihydroimidazole-1-carboxylate
CID 86596335
tert-butyl 2-(2-phenylcyclohexyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167141572
tert-butyl 4-oxo-2-phenyl-8-azaspiro[4.5]decane-8-carboxylate
CID 59312198
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 2-benzyl-3-methyl-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 23282836
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
1-O-benzyl 1-O'-tert-butyl spiro[2,4-dihydroquinoline-3,4'-piperidine]-1,1'-dicarboxylate
CID 118412303
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate (CID 134946078) is tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC1=N[C@@H](c3ccccc3)[C@H](c3ccccc3)N1C2.
What is the InChIKey of tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate?
The InChIKey is CZOFRUIAUHQEOL-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-26(2,3)32-25(31)29-16-14-27(15-17-29)18-22-28-23(20-10-6-4-7-11-20)24(30(22)19-27)21-12-8-5-9-13-21/h4-13,23-24H,14-19H2,1-3H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate?
tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2,3-diphenylspiro[2,3,5,7-tetrahydropyrrolo[1,2-a]imidazole-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 134946078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).