trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid

C26H22N2O2 — CID 10992893

IUPACtrans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H22N2O2/c29-25(30)23-16-22(23)24-17-28(18-27-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2,(H,29,30)/t22-,23-/m0/s1
InChIKeyGGJDMPXIOUAVEN-GOTSBHOMSA-N
MW394.47 g/mol
LogP4.91
Rot. Bonds6

About trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 10992893) has the molecular formula C26H22N2O2 and a molecular weight of 394.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
PubChem CID10992893
Molecular FormulaC26H22N2O2
Molecular Weight394.47 g/mol
Exact Mass394.17
IUPAC Nametrans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C26H22N2O2/c29-25(30)23-16-22(23)24-17-28(18-27-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2,(H,29,30)/t22-,23-/m0/s1
InChIKeyGGJDMPXIOUAVEN-GOTSBHOMSA-N
XLogP4.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid (CID 10992893) is trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is GGJDMPXIOUAVEN-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H22N2O2/c29-25(30)23-16-22(23)24-17-28(18-27-24)26(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,17-18,22-23H,16H2,(H,29,30)/t22-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-(1-tritylimidazol-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10992893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).