tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C28H29F2N3O2 — CID 121354097

IUPACtert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCc1ccc2c(c1)C(F)(F)c1cc(-c3cnc([C@@H]4CC5(CC5)CN4C(=O)OC(C)(C)C)[nH]3)ccc1-2
InChIInChI=1S/C28H29F2N3O2/c1-16-5-7-18-19-8-6-17(12-21(19)28(29,30)20(18)11-16)22-14-31-24(32-22)23-13-27(9-10-27)15-33(23)25(34)35-26(2,3)4/h5-8,11-12,14,23H,9-10,13,15H2,1-4H3,(H,31,32)/t23-/m0/s1
InChIKeyKWJVDBXPKCHHID-QHCPKHFHSA-N
MW477.56 g/mol
LogP6.97
Rot. Bonds2

About tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 121354097) has the molecular formula C28H29F2N3O2 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID121354097
Molecular FormulaC28H29F2N3O2
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Nametert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCc1ccc2c(c1)C(F)(F)c1cc(-c3cnc([C@@H]4CC5(CC5)CN4C(=O)OC(C)(C)C)[nH]3)ccc1-2
InChIInChI=1S/C28H29F2N3O2/c1-16-5-7-18-19-8-6-17(12-21(19)28(29,30)20(18)11-16)22-14-31-24(32-22)23-13-27(9-10-27)15-33(23)25(34)35-26(2,3)4/h5-8,11-12,14,23H,9-10,13,15H2,1-4H3,(H,31,32)/t23-/m0/s1
InChIKeyKWJVDBXPKCHHID-QHCPKHFHSA-N
XLogP6.97
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 121354097) is tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is Cc1ccc2c(c1)C(F)(F)c1cc(-c3cnc([C@@H]4CC5(CC5)CN4C(=O)OC(C)(C)C)[nH]3)ccc1-2.
What is the InChIKey of tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is KWJVDBXPKCHHID-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29F2N3O2/c1-16-5-7-18-19-8-6-17(12-21(19)28(29,30)20(18)11-16)22-14-31-24(32-22)23-13-27(9-10-27)15-33(23)25(34)35-26(2,3)4/h5-8,11-12,14,23H,9-10,13,15H2,1-4H3,(H,31,32)/t23-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 6.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[5-(9,9-difluoro-7-methylfluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 121354097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).