1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate

C16H21NO6 — CID 11771651

IUPAC1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](O)C(OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-21-14-13(18)9-8-12(15(19)22-2)17(14)16(20)23-10-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyAWPGAMAVGUJBCC-WLDKUNSKSA-N
MW323.34 g/mol
LogP1.29
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate (PubChem CID 11771651) has the molecular formula C16H21NO6 and a molecular weight of 323.34 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate
PubChem CID11771651
Molecular FormulaC16H21NO6
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](O)C(OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO6/c1-21-14-13(18)9-8-12(15(19)22-2)17(14)16(20)23-10-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14?/m0/s1
InChIKeyAWPGAMAVGUJBCC-WLDKUNSKSA-N
XLogP1.29
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate (CID 11771651) is 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](O)C(OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate?
The InChIKey is AWPGAMAVGUJBCC-WLDKUNSKSA-N. The full InChI is InChI=1S/C16H21NO6/c1-21-14-13(18)9-8-12(15(19)22-2)17(14)16(20)23-10-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate has a molecular weight of 323.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5R)-5-hydroxy-6-methoxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 11771651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).