tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C28H28BrF2N3O2 — CID 118202313

IUPACtert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C2(CC(F)(F)C2)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C28H28BrF2N3O2/c1-26(2,3)36-25(35)34-10-4-5-23(34)24-32-13-22(33-24)16-6-8-18-19-9-7-17(29)12-21(19)27(20(18)11-16)14-28(30,31)15-27/h6-9,11-13,23H,4-5,10,14-15H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyMCRICRMMRMMSRG-QHCPKHFHSA-N
MW556.45 g/mol
LogP7.61
Rot. Bonds2

About tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 118202313) has the molecular formula C28H28BrF2N3O2 and a molecular weight of 556.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID118202313
Molecular FormulaC28H28BrF2N3O2
Molecular Weight556.45 g/mol
Exact Mass555.13
IUPAC Nametert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C2(CC(F)(F)C2)c2cc(Br)ccc2-3)[nH]1
InChIInChI=1S/C28H28BrF2N3O2/c1-26(2,3)36-25(35)34-10-4-5-23(34)24-32-13-22(33-24)16-6-8-18-19-9-7-17(29)12-21(19)27(20(18)11-16)14-28(30,31)15-27/h6-9,11-13,23H,4-5,10,14-15H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyMCRICRMMRMMSRG-QHCPKHFHSA-N
XLogP7.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 118202313) is tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)C2(CC(F)(F)C2)c2cc(Br)ccc2-3)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MCRICRMMRMMSRG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28BrF2N3O2/c1-26(2,3)36-25(35)34-10-4-5-23(34)24-32-13-22(33-24)16-6-8-18-19-9-7-17(29)12-21(19)27(20(18)11-16)14-28(30,31)15-27/h6-9,11-13,23H,4-5,10,14-15H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 556.45 g/mol, XLogP of 7.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(7'-bromo-1,1-difluorospiro[cyclobutane-3,9'-fluorene]-2'-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118202313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).