methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate

C44H49Cl2NO4Si — CID 67999954

IUPACmethyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1([C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3CC3)C2=O)CC1
InChIInChI=1S/C44H49Cl2NO4Si/c1-42(2,3)52(35-15-8-6-9-16-35,36-17-10-7-11-18-36)51-29-38(30-19-20-30)47-39(31-21-23-33(45)24-22-31)37(32-13-12-14-34(46)27-32)28-43(4,40(47)48)44(25-26-44)41(49)50-5/h6-18,21-24,27,30,37-39H,19-20,25-26,28-29H2,1-5H3/t37-,38-,39-,43+/m1/s1
InChIKeyDBPDTSYISXFMJE-DDIVYNLUSA-N
MW754.87 g/mol
LogP9.37
Rot. Bonds11

About methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate

methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate (PubChem CID 67999954) has the molecular formula C44H49Cl2NO4Si and a molecular weight of 754.87 g/mol. Its IUPAC name is methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate
PubChem CID67999954
Molecular FormulaC44H49Cl2NO4Si
Molecular Weight754.87 g/mol
Exact Mass753.28
IUPAC Namemethyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1([C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3CC3)C2=O)CC1
InChIInChI=1S/C44H49Cl2NO4Si/c1-42(2,3)52(35-15-8-6-9-16-35,36-17-10-7-11-18-36)51-29-38(30-19-20-30)47-39(31-21-23-33(45)24-22-31)37(32-13-12-14-34(46)27-32)28-43(4,40(47)48)44(25-26-44)41(49)50-5/h6-18,21-24,27,30,37-39H,19-20,25-26,28-29H2,1-5H3/t37-,38-,39-,43+/m1/s1
InChIKeyDBPDTSYISXFMJE-DDIVYNLUSA-N
XLogP9.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.87
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

(5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
CID 67999090
(3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid
CID 175130250
(2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
CID 90341468
(3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one
CID 67999218
2-[(3R,5R,6S)-1-[(2S)-1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylic acid
CID 67999602
(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one
CID 174193087
methyl 2-[1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-2-oxopiperidin-3-yl]propanoate
CID 76834359
1-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carbaldehyde
CID 89481919
(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-hydroxyethyl]-3-[1-(3-methoxyoxiran-2-yl)cyclopropyl]-3-methylpiperidin-2-one
CID 138642426
(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
CID 174193399
2-[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfamoyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573543
2-[1-(2-tert-butylsulfonyl-1-cyclopropylethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 67999820

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate (CID 67999954) is methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate is COC(=O)C1([C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C3CC3)C2=O)CC1.
What is the InChIKey of methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate?
The InChIKey is DBPDTSYISXFMJE-DDIVYNLUSA-N. The full InChI is InChI=1S/C44H49Cl2NO4Si/c1-42(2,3)52(35-15-8-6-9-16-35,36-17-10-7-11-18-36)51-29-38(30-19-20-30)47-39(31-21-23-33(45)24-22-31)37(32-13-12-14-34(46)27-32)28-43(4,40(47)48)44(25-26-44)41(49)50-5/h6-18,21-24,27,30,37-39H,19-20,25-26,28-29H2,1-5H3/t37-,38-,39-,43+/m1/s1.
What are the key properties of methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate?
methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate has a molecular weight of 754.87 g/mol, XLogP of 9.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 67999954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).