benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate

C40H39NO5 — CID 140545546

IUPACbenzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate
SMILESCOc1ccc([C@H]2[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(C(=O)OCc3ccccc3)C(C)[C@@H]2O)cc1
InChIInChI=1S/C40H39NO5/c1-29-38(42)37(31-23-25-35(44-2)26-24-31)36(27-41(29)39(43)45-28-30-15-7-3-8-16-30)46-40(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26,29,36-38,42H,27-28H2,1-2H3/t29?,36-,37+,38+/m1/s1
InChIKeyGMHFVUWYXGTIOE-PYQFHEKUSA-N
MW613.75 g/mol
LogP7.56
Rot. Bonds9

About benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate

benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate (PubChem CID 140545546) has the molecular formula C40H39NO5 and a molecular weight of 613.75 g/mol. Its IUPAC name is benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate
PubChem CID140545546
Molecular FormulaC40H39NO5
Molecular Weight613.75 g/mol
Exact Mass613.28
IUPAC Namebenzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate
SMILESCOc1ccc([C@H]2[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(C(=O)OCc3ccccc3)C(C)[C@@H]2O)cc1
InChIInChI=1S/C40H39NO5/c1-29-38(42)37(31-23-25-35(44-2)26-24-31)36(27-41(29)39(43)45-28-30-15-7-3-8-16-30)46-40(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26,29,36-38,42H,27-28H2,1-2H3/t29?,36-,37+,38+/m1/s1
InChIKeyGMHFVUWYXGTIOE-PYQFHEKUSA-N
XLogP7.56
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
(3S,4S,5S)-1-benzyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
CID 67496163
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2S,3S)-3-fluoro-2-[(4-methoxyphenyl)methyl]azetidine-1-carboxylate
CID 140788019
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
1-benzyl-2-tert-butyl-4-(4-methoxyphenyl)-5-(trityloxymethyl)piperidin-3-ol
CID 139787605
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 135307059
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
tert-butyl (3S,4R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-hydroxypyrrolidine-1-carboxylate
CID 102153212

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate (CID 140545546) is benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate is COc1ccc([C@H]2[C@H](OC(c3ccccc3)(c3ccccc3)c3ccccc3)CN(C(=O)OCc3ccccc3)C(C)[C@@H]2O)cc1.
What is the InChIKey of benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate?
The InChIKey is GMHFVUWYXGTIOE-PYQFHEKUSA-N. The full InChI is InChI=1S/C40H39NO5/c1-29-38(42)37(31-23-25-35(44-2)26-24-31)36(27-41(29)39(43)45-28-30-15-7-3-8-16-30)46-40(32-17-9-4-10-18-32,33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-26,29,36-38,42H,27-28H2,1-2H3/t29?,36-,37+,38+/m1/s1.
What are the key properties of benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate?
benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate has a molecular weight of 613.75 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4R,5S)-3-hydroxy-4-(4-methoxyphenyl)-2-methyl-5-trityloxypiperidine-1-carboxylate is sourced from PubChem (CID 140545546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).