trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate

C30H30N2O2 — CID 10789724

IUPACtrans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C30H30N2O2/c1-2-3-19-34-29(33)27-20-26(27)28-21-32(22-31-28)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21-22,26-27H,2-3,19-20H2,1H3/t26-,27-/m1/s1
InChIKeyFZOSQQVOZXPZOV-KAYWLYCHSA-N
MW450.58 g/mol
LogP6.17
Rot. Bonds9

About trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate

trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 10789724) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
PubChem CID10789724
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Nametrans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C30H30N2O2/c1-2-3-19-34-29(33)27-20-26(27)28-21-32(22-31-28)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21-22,26-27H,2-3,19-20H2,1H3/t26-,27-/m1/s1
InChIKeyFZOSQQVOZXPZOV-KAYWLYCHSA-N
XLogP6.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate (CID 10789724) is trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate is CCCCOC(=O)[C@@H]1C[C@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is FZOSQQVOZXPZOV-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-2-3-19-34-29(33)27-20-26(27)28-21-32(22-31-28)30(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21-22,26-27H,2-3,19-20H2,1H3/t26-,27-/m1/s1.
What are the key properties of trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate?
trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-butyl (1R,2R)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 10789724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).