butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate

C31H30N2O3 — CID 54253650

IUPACbutyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1C[C@@H]1C(=O)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O3/c1-2-3-19-36-30(35)27-20-26(27)29(34)28-21-32-22-33(28)31(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?/m0/s1
InChIKeyQYMZEOQCUQGUQK-QBHOUYDASA-N
MW478.59 g/mol
LogP5.89
Rot. Bonds10

About butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate

butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate (PubChem CID 54253650) has the molecular formula C31H30N2O3 and a molecular weight of 478.59 g/mol. Its IUPAC name is butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate
PubChem CID54253650
Molecular FormulaC31H30N2O3
Molecular Weight478.59 g/mol
Exact Mass478.23
IUPAC Namebutyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1C[C@@H]1C(=O)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30N2O3/c1-2-3-19-36-30(35)27-20-26(27)29(34)28-21-32-22-33(28)31(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?/m0/s1
InChIKeyQYMZEOQCUQGUQK-QBHOUYDASA-N
XLogP5.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

butyl 2,2-dibromo-2-phenylacetate
CID 67401521
2-(cyclopropylmethyl)-3-oxo-3-(3-tritylimidazol-4-yl)propanal
CID 54534419
octyl 2-phenylcyclopropane-1-carboxylate
CID 91709958
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
1-O-benzyl 2-O-butyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 67113186
butyl (2R,4S)-1-benzyl-4-fluoropyrrolidine-2-carboxylate
CID 71204712
butyl 2-[2-(hydroxymethyl)phenyl]cyclopropane-1-carboxylate
CID 135349562
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
butyl 5-phenylnonan-5-yl carbonate
CID 174564437
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
2-(3-tritylimidazol-4-yl)propan-1-amine
CID 169163524

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate (CID 54253650) is butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate is CCCCOC(=O)C1C[C@@H]1C(=O)c1cncn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is QYMZEOQCUQGUQK-QBHOUYDASA-N. The full InChI is InChI=1S/C31H30N2O3/c1-2-3-19-36-30(35)27-20-26(27)29(34)28-21-32-22-33(28)31(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?/m0/s1.
What are the key properties of butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate?
butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-(3-tritylimidazole-4-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 54253650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).