(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate

C41H46N2O5SSi — CID 70437807

IUPAC(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2CC[C@H]2C(=O)[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H46N2O5SSi/c1-40(2,3)50(5,6)43-37(45)35(36(44)34-26-27-42(34)39(46)48-28-29-22-24-33(47-4)25-23-29)38(43)49-41(30-16-10-7-11-17-30,31-18-12-8-13-19-31)32-20-14-9-15-21-32/h7-25,34-35,38H,26-28H2,1-6H3/t34-,35-,38+/m0/s1
InChIKeyDZQPGTBPEFBEAM-KYUGQUBOSA-N
MW706.98 g/mol
LogP8.49
Rot. Bonds11

About (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate

(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate (PubChem CID 70437807) has the molecular formula C41H46N2O5SSi and a molecular weight of 706.98 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate
PubChem CID70437807
Molecular FormulaC41H46N2O5SSi
Molecular Weight706.98 g/mol
Exact Mass706.29
IUPAC Name(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate
SMILESCOc1ccc(COC(=O)N2CC[C@H]2C(=O)[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C41H46N2O5SSi/c1-40(2,3)50(5,6)43-37(45)35(36(44)34-26-27-42(34)39(46)48-28-29-22-24-33(47-4)25-23-29)38(43)49-41(30-16-10-7-11-17-30,31-18-12-8-13-19-31)32-20-14-9-15-21-32/h7-25,34-35,38H,26-28H2,1-6H3/t34-,35-,38+/m0/s1
InChIKeyDZQPGTBPEFBEAM-KYUGQUBOSA-N
XLogP8.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.98
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2S,4S)-2-(hydroxymethyl)-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10721172
(4-methoxyphenyl)methyl (2S)-2-[acetyloxy-[(3S,4R)-1-[2-[(4-methoxyphenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-2-oxo-4-tritylsulfanylazetidin-3-yl]methyl]azetidine-1-carboxylate
CID 88663362
benzyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(4-methoxyphenyl)piperidine-1-carboxylate
CID 101131554
(4-methoxyphenyl)methyl (2S,4S)-2-[[(4-methoxyphenyl)methoxycarbonylamino]methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10580598
(4-methoxyphenyl)methyl (2S,4S)-2-[(2-hydroxyethylsulfonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10675711
benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70018383
(4-methoxyphenyl)methyl (2S,4S)-2-[(pyridine-3-carbonylamino)methyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 10627949
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl 3-(3-hydroxypentan-3-yl)-2-[(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 21436242
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
benzyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 11036265

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate (CID 70437807) is (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate is COc1ccc(COC(=O)N2CC[C@H]2C(=O)[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate?
The InChIKey is DZQPGTBPEFBEAM-KYUGQUBOSA-N. The full InChI is InChI=1S/C41H46N2O5SSi/c1-40(2,3)50(5,6)43-37(45)35(36(44)34-26-27-42(34)39(46)48-28-29-22-24-33(47-4)25-23-29)38(43)49-41(30-16-10-7-11-17-30,31-18-12-8-13-19-31)32-20-14-9-15-21-32/h7-25,34-35,38H,26-28H2,1-6H3/t34-,35-,38+/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate?
(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate has a molecular weight of 706.98 g/mol, XLogP of 8.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate is sourced from PubChem (CID 70437807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).