dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate

C28H37NO5 — CID 178133707

IUPACdibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
SMILESCOCC[C@@]1(C(=O)OCc2ccccc2)CC(C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H37NO5/c1-27(2,3)24-17-28(15-16-32-4,25(30)33-19-22-11-7-5-8-12-22)21-29(18-24)26(31)34-20-23-13-9-6-10-14-23/h5-14,24H,15-21H2,1-4H3/t24?,28-/m1/s1
InChIKeyROTRCLKYKLKWGA-ITCMONMYSA-N
MW467.61 g/mol
LogP5.46
Rot. Bonds8

About dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate

dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate (PubChem CID 178133707) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
PubChem CID178133707
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Namedibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
SMILESCOCC[C@@]1(C(=O)OCc2ccccc2)CC(C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C28H37NO5/c1-27(2,3)24-17-28(15-16-32-4,25(30)33-19-22-11-7-5-8-12-22)21-29(18-24)26(31)34-20-23-13-9-6-10-14-23/h5-14,24H,15-21H2,1-4H3/t24?,28-/m1/s1
InChIKeyROTRCLKYKLKWGA-ITCMONMYSA-N
XLogP5.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133306
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
benzyl 3-hydroxy-3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952420
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088

Frequently Asked Questions

What is the IUPAC name of dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate (CID 178133707) is dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate is COCC[C@@]1(C(=O)OCc2ccccc2)CC(C(C)(C)C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
The InChIKey is ROTRCLKYKLKWGA-ITCMONMYSA-N. The full InChI is InChI=1S/C28H37NO5/c1-27(2,3)24-17-28(15-16-32-4,25(30)33-19-22-11-7-5-8-12-22)21-29(18-24)26(31)34-20-23-13-9-6-10-14-23/h5-14,24H,15-21H2,1-4H3/t24?,28-/m1/s1.
What are the key properties of dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 178133707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).