1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate

C22H33NO5 — CID 178133306

IUPAC1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
SMILESCOCC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H33NO5/c1-21(2,3)18-13-22(11-12-26-4,19(24)27-5)16-23(14-18)20(25)28-15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3/t18-,22-/m1/s1
InChIKeyRCCZGYGBSXVPDS-XMSQKQJNSA-N
MW391.51 g/mol
LogP3.89
Rot. Bonds6

About 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate (PubChem CID 178133306) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
PubChem CID178133306
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
SMILESCOCC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H33NO5/c1-21(2,3)18-13-22(11-12-26-4,19(24)27-5)16-23(14-18)20(25)28-15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3/t18-,22-/m1/s1
InChIKeyRCCZGYGBSXVPDS-XMSQKQJNSA-N
XLogP3.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate with MolForge

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Related Compounds

dibenzyl (3S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate
CID 178133707
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
methyl 4-tert-butyl-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 118337335
1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
CID 139746659
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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate (CID 178133306) is 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate is COCC[C@@]1(C(=O)OC)C[C@@H](C(C)(C)C)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
The InChIKey is RCCZGYGBSXVPDS-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H33NO5/c1-21(2,3)18-13-22(11-12-26-4,19(24)27-5)16-23(14-18)20(25)28-15-17-9-7-6-8-10-17/h6-10,18H,11-16H2,1-5H3/t18-,22-/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3S,5S)-5-tert-butyl-3-(2-methoxyethyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 178133306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).