tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate

C18H22BrN3O3 — CID 59450054

IUPACtert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H22BrN3O3/c1-18(2,3)25-17(23)22-8-9-24-11-15(22)16-20-10-14(21-16)12-4-6-13(19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyNRXLNIAXVIZXCS-HNNXBMFYSA-N
MW408.30 g/mol
LogP4.15
Rot. Bonds2

About tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate (PubChem CID 59450054) has the molecular formula C18H22BrN3O3 and a molecular weight of 408.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
PubChem CID59450054
Molecular FormulaC18H22BrN3O3
Molecular Weight408.30 g/mol
Exact Mass407.08
IUPAC Nametert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H22BrN3O3/c1-18(2,3)25-17(23)22-8-9-24-11-15(22)16-20-10-14(21-16)12-4-6-13(19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyNRXLNIAXVIZXCS-HNNXBMFYSA-N
XLogP4.15
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 160674171
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
tert-butyl (3R)-3-[5-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 58316134
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl 6-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 66620372
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (1R,5R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 70666415
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]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67422737

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate (CID 59450054) is tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate?
The InChIKey is NRXLNIAXVIZXCS-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22BrN3O3/c1-18(2,3)25-17(23)22-8-9-24-11-15(22)16-20-10-14(21-16)12-4-6-13(19)7-5-12/h4-7,10,15H,8-9,11H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate has a molecular weight of 408.30 g/mol, XLogP of 4.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 59450054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).