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

C41H51Br2N5O5 — CID 160674171

IUPACtert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNc1ccc(-c2ccc(Br)cc2)cc1.CC(C)(C)OC(=O)N1CCOCC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C23H29BrN2O2.C18H22BrN3O3/c1-23(2,3)28-22(27)26-16-4-5-21(26)14-15-25-20-12-8-18(9-13-20)17-6-10-19(24)11-7-17;1-18(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/h6-13,21,25H,4-5,14-16H2,1-3H3;4-7,10,15H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyRNHXMGXUDQPPBB-UHFFFAOYSA-N
MW853.70 g/mol
LogP10.47
Rot. Bonds7

About 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

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 (PubChem CID 160674171) has the molecular formula C41H51Br2N5O5 and a molecular weight of 853.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
PubChem CID160674171
Molecular FormulaC41H51Br2N5O5
Molecular Weight853.70 g/mol
Exact Mass851.23
IUPAC Nametert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CCNc1ccc(-c2ccc(Br)cc2)cc1.CC(C)(C)OC(=O)N1CCOCC1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C23H29BrN2O2.C18H22BrN3O3/c1-23(2,3)28-22(27)26-16-4-5-21(26)14-15-25-20-12-8-18(9-13-20)17-6-10-19(24)11-7-17;1-18(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/h6-13,21,25H,4-5,14-16H2,1-3H3;4-7,10,15H,8-9,11H2,1-3H3,(H,20,21)
InChIKeyRNHXMGXUDQPPBB-UHFFFAOYSA-N
XLogP10.47
TPSA109.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.70
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3R)-3-[5-(4-bromophenyl)-1H-imidazol-2-yl]morpholine-4-carboxylate
CID 59450054
tert-butyl 2-[2-[4-(4-bromophenyl)anilino]ethyl]pyrrolidine-1-carboxylate
CID 160674172
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl 2-[5-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 138469664
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
CID 123671831
tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59450064
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-5-ethylpyrrolidine-1-carboxylate
CID 67992942
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-thiazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67224828
tert-butyl (2S)-2-[5-[4-[4-[[(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58185357

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCCC1CCNc1ccc(-c2ccc(Br)cc2)cc1.CC(C)(C)OC(=O)N1CCOCC1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 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?
The InChIKey is RNHXMGXUDQPPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2.C18H22BrN3O3/c1-23(2,3)28-22(27)26-16-4-5-21(26)14-15-25-20-12-8-18(9-13-20)17-6-10-19(24)11-7-17;1-18(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/h6-13,21,25H,4-5,14-16H2,1-3H3;4-7,10,15H,8-9,11H2,1-3H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 853.70 g/mol, XLogP of 10.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160674171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).