benzyl 1-tritylaziridine-2-carboxylate

C29H25NO2 — CID 13191985

IUPACbenzyl 1-tritylaziridine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO2/c31-28(32-22-23-13-5-1-6-14-23)27-21-30(27)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2
InChIKeyQGOFOWMHAYEUGY-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.41
Rot. Bonds7

About benzyl 1-tritylaziridine-2-carboxylate

benzyl 1-tritylaziridine-2-carboxylate (PubChem CID 13191985) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is benzyl 1-tritylaziridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-tritylaziridine-2-carboxylate
PubChem CID13191985
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Namebenzyl 1-tritylaziridine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H25NO2/c31-28(32-22-23-13-5-1-6-14-23)27-21-30(27)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2
InChIKeyQGOFOWMHAYEUGY-UHFFFAOYSA-N
XLogP5.41
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate
CID 153035554
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
4-aminooxy-2-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 66870327
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130

Frequently Asked Questions

What is the IUPAC name of benzyl 1-tritylaziridine-2-carboxylate?
The IUPAC name of benzyl 1-tritylaziridine-2-carboxylate (CID 13191985) is benzyl 1-tritylaziridine-2-carboxylate.
What is the SMILES notation for benzyl 1-tritylaziridine-2-carboxylate?
The canonical SMILES for benzyl 1-tritylaziridine-2-carboxylate is O=C(OCc1ccccc1)C1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl 1-tritylaziridine-2-carboxylate?
The InChIKey is QGOFOWMHAYEUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25NO2/c31-28(32-22-23-13-5-1-6-14-23)27-21-30(27)29(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22H2.
What are the key properties of benzyl 1-tritylaziridine-2-carboxylate?
benzyl 1-tritylaziridine-2-carboxylate has a molecular weight of 419.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-tritylaziridine-2-carboxylate is sourced from PubChem (CID 13191985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).