methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate

C34H47NO4Si — CID 101409376

IUPACmethyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1C[C@H]2CCC[C@@H](C1)C2N1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C34H47NO4Si/c1-33(2,3)40(28-16-9-7-10-17-28,29-18-11-8-12-19-29)39-23-27-22-35(32(37)34(27,4)5)30-24-14-13-15-25(30)21-26(20-24)31(36)38-6/h7-12,16-19,24-27,30H,13-15,20-23H2,1-6H3/t24-,25+,26?,27?,30?
InChIKeySUSZTAODPXHNQV-LPZAXDDMSA-N
MW561.84 g/mol
LogP5.42
Rot. Bonds7

About methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate

methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 101409376) has the molecular formula C34H47NO4Si and a molecular weight of 561.84 g/mol. Its IUPAC name is methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate
PubChem CID101409376
Molecular FormulaC34H47NO4Si
Molecular Weight561.84 g/mol
Exact Mass561.33
IUPAC Namemethyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1C[C@H]2CCC[C@@H](C1)C2N1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C1=O
InChIInChI=1S/C34H47NO4Si/c1-33(2,3)40(28-16-9-7-10-17-28,29-18-11-8-12-19-29)39-23-27-22-35(32(37)34(27,4)5)30-24-14-13-15-25(30)21-26(20-24)31(36)38-6/h7-12,16-19,24-27,30H,13-15,20-23H2,1-6H3/t24-,25+,26?,27?,30?
InChIKeySUSZTAODPXHNQV-LPZAXDDMSA-N
XLogP5.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.84
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate (CID 101409376) is methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1C[C@H]2CCC[C@@H](C1)C2N1CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(C)(C)C1=O.
What is the InChIKey of methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is SUSZTAODPXHNQV-LPZAXDDMSA-N. The full InChI is InChI=1S/C34H47NO4Si/c1-33(2,3)40(28-16-9-7-10-17-28,29-18-11-8-12-19-29)39-23-27-22-35(32(37)34(27,4)5)30-24-14-13-15-25(30)21-26(20-24)31(36)38-6/h7-12,16-19,24-27,30H,13-15,20-23H2,1-6H3/t24-,25+,26?,27?,30?.
What are the key properties of methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate?
methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 561.84 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-9-[4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]bicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 101409376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).