1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate

C17H21NO5 — CID 86727789

IUPAC1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(C)=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO5/c1-12(19)15-9-8-14(16(20)22-2)10-18(15)17(21)23-11-13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNZIUUSRGULLSQC-CABCVRRESA-N
MW319.36 g/mol
LogP2.17
Rot. Bonds4

About 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate (PubChem CID 86727789) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
PubChem CID86727789
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C(C)=O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H21NO5/c1-12(19)15-9-8-14(16(20)22-2)10-18(15)17(21)23-11-13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyNZIUUSRGULLSQC-CABCVRRESA-N
XLogP2.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
1-O-benzyl 3-O-methyl 6-formylpiperidine-1,3-dicarboxylate
CID 90283225
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
1-O-benzyl 3-O-methyl (3R,6S)-6-(hydroxymethyl)piperidine-1,3-dicarboxylate
CID 71225946
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
1-O-[(3-aminophenyl)methyl] 3-O-methyl 6-phenylpiperidine-1,3-dicarboxylate
CID 67767224
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate (CID 86727789) is 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](C(C)=O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate?
The InChIKey is NZIUUSRGULLSQC-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO5/c1-12(19)15-9-8-14(16(20)22-2)10-18(15)17(21)23-11-13-6-4-3-5-7-13/h3-7,14-15H,8-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.17, 4 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 (3R,6S)-6-acetylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 86727789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).