methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate

C34H33N3O3 — CID 175300751

IUPACmethyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CN1C(=O)C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33N3O3/c1-40-33(39)31-23-35(22-26-14-6-2-7-15-26)25-36(31)32(38)30-24-37(30)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,30-31H,22-25H2,1H3
InChIKeyFNHJFNCHIBTGMP-UHFFFAOYSA-N
MW531.66 g/mol
LogP4.51
Rot. Bonds8

About methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate

methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate (PubChem CID 175300751) has the molecular formula C34H33N3O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate
PubChem CID175300751
Molecular FormulaC34H33N3O3
Molecular Weight531.66 g/mol
Exact Mass531.25
IUPAC Namemethyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CN1C(=O)C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H33N3O3/c1-40-33(39)31-23-35(22-26-14-6-2-7-15-26)25-36(31)32(38)30-24-37(30)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,30-31H,22-25H2,1H3
InChIKeyFNHJFNCHIBTGMP-UHFFFAOYSA-N
XLogP4.51
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 44783614
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methyl (4S)-1-benzyl-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]imidazolidine-4-carboxylate
CID 59610415
benzyl 1-tritylaziridine-2-carboxylate
CID 13191985
methyl 1-tritylazetidine-2-carboxylate
CID 22328406
3-benzylimidazolidine-1,5-dicarboxylic acid
CID 123700435
methyl 1-(1-benzylpiperidin-3-yl)azetidine-2-carboxylate
CID 115937759
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
2-[(1-tritylaziridine-2-carbonyl)amino]acetic acid
CID 142700797
methyl (3R,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 86328839
methyl (3S,4S)-1-benzyl-4-hydroxypiperidine-3-carboxylate
CID 54043157
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate (CID 175300751) is methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate is COC(=O)C1CN(Cc2ccccc2)CN1C(=O)C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate?
The InChIKey is FNHJFNCHIBTGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O3/c1-40-33(39)31-23-35(22-26-14-6-2-7-15-26)25-36(31)32(38)30-24-37(30)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,30-31H,22-25H2,1H3.
What are the key properties of methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate?
methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(1-tritylaziridine-2-carbonyl)imidazolidine-4-carboxylate is sourced from PubChem (CID 175300751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).