1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate

C16H21NO5 — CID 118193064

IUPAC1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-2-21-15(19)14-9-8-13(18)10-17(14)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14,18H,2,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyVKQHKWOWPHSNGA-ZIAGYGMSSA-N
MW307.35 g/mol
LogP1.71
Rot. Bonds4

About 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate (PubChem CID 118193064) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
PubChem CID118193064
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-2-21-15(19)14-9-8-13(18)10-17(14)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14,18H,2,8-11H2,1H3/t13-,14-/m1/s1
InChIKeyVKQHKWOWPHSNGA-ZIAGYGMSSA-N
XLogP1.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-methyl 5-hydroxypiperidine-1,2-dicarboxylate
CID 14081061
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
benzyl (2R,5R)-5-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 118193066
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate (CID 118193064) is 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate is CCOC(=O)[C@H]1CC[C@@H](O)CN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate?
The InChIKey is VKQHKWOWPHSNGA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-21-15(19)14-9-8-13(18)10-17(14)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14,18H,2,8-11H2,1H3/t13-,14-/m1/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 118193064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).