dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate

C31H43NO5Si — CID 11591931

IUPACdimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate
SMILESC=C[C@@H]1C[C@@H](CCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C31H43NO5Si/c1-8-16-24-21-23(9-2)28(29(33)35-6)32(30(34)36-7)27(24)22-37-38(31(3,4)5,25-17-12-10-13-18-25)26-19-14-11-15-20-26/h9-15,17-20,23-24,27-28H,2,8,16,21-22H2,1,3-7H3/t23-,24-,27-,28-/m1/s1
InChIKeyZNHULOMJWXBJKA-NFFAYCCRSA-N
MW537.77 g/mol
LogP5.16
Rot. Bonds9

About dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate

dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate (PubChem CID 11591931) has the molecular formula C31H43NO5Si and a molecular weight of 537.77 g/mol. Its IUPAC name is dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate
PubChem CID11591931
Molecular FormulaC31H43NO5Si
Molecular Weight537.77 g/mol
Exact Mass537.29
IUPAC Namedimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate
SMILESC=C[C@@H]1C[C@@H](CCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC)[C@H]1C(=O)OC
InChIInChI=1S/C31H43NO5Si/c1-8-16-24-21-23(9-2)28(29(33)35-6)32(30(34)36-7)27(24)22-37-38(31(3,4)5,25-17-12-10-13-18-25)26-19-14-11-15-20-26/h9-15,17-20,23-24,27-28H,2,8,16,21-22H2,1,3-7H3/t23-,24-,27-,28-/m1/s1
InChIKeyZNHULOMJWXBJKA-NFFAYCCRSA-N
XLogP5.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 445645
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 9891805
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 1-phenethyl-3-phenyl-propyl ester
CID 15380471
1-(2-Cyclohexyl-2-oxo-acetyl)-piperidine-2-carboxylic acid 3-phenyl-propyl ester
CID 15380474
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 3,3-diphenyl-propyl ester
CID 44295523
1-(3,3-Dimethyl-2-oxo-pentanoyl)-piperidine-2-carboxylic acid 4-phenyl-1-(3-phenyl-propyl)-butyl ester
CID 15380466
1-Cyclohexyl-3-phenyl-1-propyl-1-(3,3-dimethyl-1,2-dioxypentyl)-2-piperidine carboxylate
CID 44338250
[(1S)-1-cyclohexyl-3-phenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 57234199
(1-cyclohexyl-3-phenylpropyl) (2R)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 44338251
methyl (2S,3R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethenyl-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-propylpiperidine-1-carboxylate
CID 11585040
[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 11858575
[(3S,5R)-9-[tert-butyl(diphenyl)silyl]oxy-3-methylnon-1-en-5-yl] (2S)-2-[[(2R,4S)-2,4-dimethylhex-5-enoyl]-methylamino]-3-phenylpropanoate
CID 11858576

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate?
The IUPAC name of dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate (CID 11591931) is dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate is C=C[C@@H]1C[C@@H](CCC)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(=O)OC)[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate?
The InChIKey is ZNHULOMJWXBJKA-NFFAYCCRSA-N. The full InChI is InChI=1S/C31H43NO5Si/c1-8-16-24-21-23(9-2)28(29(33)35-6)32(30(34)36-7)27(24)22-37-38(31(3,4)5,25-17-12-10-13-18-25)26-19-14-11-15-20-26/h9-15,17-20,23-24,27-28H,2,8,16,21-22H2,1,3-7H3/t23-,24-,27-,28-/m1/s1.
What are the key properties of dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate?
dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate has a molecular weight of 537.77 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-ethenyl-5-propylpiperidine-1,2-dicarboxylate is sourced from PubChem (CID 11591931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).