tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C26H30BrN3O2 — CID 67522679

IUPACtert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(c2)CCc2cc(Br)ccc2-3)N1
InChIInChI=1S/C26H30BrN3O2/c1-26(2,3)32-25(31)30-12-4-5-23(30)24-28-15-22(29-24)18-8-10-20-16(13-18)6-7-17-14-19(27)9-11-21(17)20/h8-11,13-14,22-23H,4-7,12,15H2,1-3H3,(H,28,29)/t22?,23-/m0/s1
InChIKeyXDJUPZHGELDTHS-WCSIJFPASA-N
MW496.45 g/mol
LogP5.66
Rot. Bonds2

About tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 67522679) has the molecular formula C26H30BrN3O2 and a molecular weight of 496.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID67522679
Molecular FormulaC26H30BrN3O2
Molecular Weight496.45 g/mol
Exact Mass495.15
IUPAC Nametert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(c2)CCc2cc(Br)ccc2-3)N1
InChIInChI=1S/C26H30BrN3O2/c1-26(2,3)32-25(31)30-12-4-5-23(30)24-28-15-22(29-24)18-8-10-20-16(13-18)6-7-17-14-19(27)9-11-21(17)20/h8-11,13-14,22-23H,4-7,12,15H2,1-3H3,(H,28,29)/t22?,23-/m0/s1
InChIKeyXDJUPZHGELDTHS-WCSIJFPASA-N
XLogP5.66
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 67522679) is tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NCC(c2ccc3c(c2)CCc2cc(Br)ccc2-3)N1.
What is the InChIKey of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XDJUPZHGELDTHS-WCSIJFPASA-N. The full InChI is InChI=1S/C26H30BrN3O2/c1-26(2,3)32-25(31)30-12-4-5-23(30)24-28-15-22(29-24)18-8-10-20-16(13-18)6-7-17-14-19(27)9-11-21(17)20/h8-11,13-14,22-23H,4-7,12,15H2,1-3H3,(H,28,29)/t22?,23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 496.45 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7-bromo-9,10-dihydrophenanthren-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67522679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).