tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

C31H33FN2O2 — CID 122552809

IUPACtert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC1(c2cc(F)cc(N=C(c3ccccc3)c3ccccc3)c2)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C31H33FN2O2/c1-5-31(26-19-34(20-27(26)31)29(35)36-30(2,3)4)23-16-24(32)18-25(17-23)33-28(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,26-27H,5,19-20H2,1-4H3/t26-,27+,31?
InChIKeyTUMHNSMPDQTFKR-DANFTSOSSA-N
MW484.62 g/mol
LogP7.14
Rot. Bonds5

About tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 122552809) has the molecular formula C31H33FN2O2 and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID122552809
Molecular FormulaC31H33FN2O2
Molecular Weight484.62 g/mol
Exact Mass484.25
IUPAC Nametert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCC1(c2cc(F)cc(N=C(c3ccccc3)c3ccccc3)c2)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C31H33FN2O2/c1-5-31(26-19-34(20-27(26)31)29(35)36-30(2,3)4)23-16-24(32)18-25(17-23)33-28(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,26-27H,5,19-20H2,1-4H3/t26-,27+,31?
InChIKeyTUMHNSMPDQTFKR-DANFTSOSSA-N
XLogP7.14
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.62
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 122552809) is tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is CCC1(c2cc(F)cc(N=C(c3ccccc3)c3ccccc3)c2)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is TUMHNSMPDQTFKR-DANFTSOSSA-N. The full InChI is InChI=1S/C31H33FN2O2/c1-5-31(26-19-34(20-27(26)31)29(35)36-30(2,3)4)23-16-24(32)18-25(17-23)33-28(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-18,26-27H,5,19-20H2,1-4H3/t26-,27+,31?.
What are the key properties of tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 7.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-[3-(benzhydrylideneamino)-5-fluorophenyl]-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 122552809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).