methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate

C37H33NO3 — CID 102054850

IUPACmethyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H](COCc3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H33NO3/c1-40-36(39)30-24-22-29(23-25-30)35-34(27-41-26-28-14-6-2-7-15-28)38(35)37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,34-35H,26-27H2,1H3/t34-,35+,38?/m0/s1
InChIKeyBIBAQDQXQGSGPS-BMVFIQMASA-N
MW539.68 g/mol
LogP7.41
Rot. Bonds10

About methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate

methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate (PubChem CID 102054850) has the molecular formula C37H33NO3 and a molecular weight of 539.68 g/mol. Its IUPAC name is methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate
PubChem CID102054850
Molecular FormulaC37H33NO3
Molecular Weight539.68 g/mol
Exact Mass539.25
IUPAC Namemethyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@@H]2[C@H](COCc3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H33NO3/c1-40-36(39)30-24-22-29(23-25-30)35-34(27-41-26-28-14-6-2-7-15-28)38(35)37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,34-35H,26-27H2,1H3/t34-,35+,38?/m0/s1
InChIKeyBIBAQDQXQGSGPS-BMVFIQMASA-N
XLogP7.41
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.68
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate with MolForge

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Related Compounds

(2R,3R)-2-phenyl-3-(phenylmethoxymethyl)-1-tritylaziridine
CID 102054848
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46931375
methyl 4-(1-benzyl-3-methyl-4-oxoazetidin-2-yl)benzoate
CID 122231365
methyl 4-[(4-methoxycarbonylphenyl)-phenyl-phosphanylmethyl]benzoate
CID 70401384
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
(3R,4R)-3-(3-bromobut-3-enoyl)-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46931265
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768380
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate (CID 102054850) is methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate is COC(=O)c1ccc([C@@H]2[C@H](COCc3ccccc3)N2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate?
The InChIKey is BIBAQDQXQGSGPS-BMVFIQMASA-N. The full InChI is InChI=1S/C37H33NO3/c1-40-36(39)30-24-22-29(23-25-30)35-34(27-41-26-28-14-6-2-7-15-28)38(35)37(31-16-8-3-9-17-31,32-18-10-4-11-19-32)33-20-12-5-13-21-33/h2-25,34-35H,26-27H2,1H3/t34-,35+,38?/m0/s1.
What are the key properties of methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate?
methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate has a molecular weight of 539.68 g/mol, XLogP of 7.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R)-3-(phenylmethoxymethyl)-1-tritylaziridin-2-yl]benzoate is sourced from PubChem (CID 102054850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).