tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate

C23H31N3O3 — CID 122450843

IUPACtert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCc1ccc(-c2cnc([C@@H]3C[C@]4(CCCOC4)CN3C(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C23H31N3O3/c1-16-6-8-17(9-7-16)18-13-24-20(25-18)19-12-23(10-5-11-28-15-23)14-26(19)21(27)29-22(2,3)4/h6-9,13,19H,5,10-12,14-15H2,1-4H3,(H,24,25)/t19-,23+/m0/s1
InChIKeyBPDNWEREOXJPTP-WMZHIEFXSA-N
MW397.52 g/mol
LogP4.86
Rot. Bonds2

About tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 122450843) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID122450843
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCc1ccc(-c2cnc([C@@H]3C[C@]4(CCCOC4)CN3C(=O)OC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C23H31N3O3/c1-16-6-8-17(9-7-16)18-13-24-20(25-18)19-12-23(10-5-11-28-15-23)14-26(19)21(27)29-22(2,3)4/h6-9,13,19H,5,10-12,14-15H2,1-4H3,(H,24,25)/t19-,23+/m0/s1
InChIKeyBPDNWEREOXJPTP-WMZHIEFXSA-N
XLogP4.86
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,5S)-3-[6-[2-[4-[2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate
CID 58300246
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl (2S)-4,4-difluoro-2-[5-(4-trimethylsilylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67992849
tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 155068724
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610464
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (6S)-6-[6-[2-[4-[2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 58300266
methyl N-[(2S)-1-[(2S,3aS,7aS)-2-[5-[4-[4-[2-[(3S,5S)-2-[(2S)-2,3-dimethylbutanoyl]-7-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159219503

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate (CID 122450843) is tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate is Cc1ccc(-c2cnc([C@@H]3C[C@]4(CCCOC4)CN3C(=O)OC(C)(C)C)[nH]2)cc1.
What is the InChIKey of tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is BPDNWEREOXJPTP-WMZHIEFXSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16-6-8-17(9-7-16)18-13-24-20(25-18)19-12-23(10-5-11-28-15-23)14-26(19)21(27)29-22(2,3)4/h6-9,13,19H,5,10-12,14-15H2,1-4H3,(H,24,25)/t19-,23+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-7-oxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 122450843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).