1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate

C16H21NO5 — CID 86318908

IUPAC1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-2-21-15(19)13-8-14(18)10-17(9-13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14,18H,2,8-11H2,1H3/t13-,14+/m0/s1
InChIKeyQDHWQJOSWSDMQA-UONOGXRCSA-N
MW307.35 g/mol
LogP1.57
Rot. Bonds4

About 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate (PubChem CID 86318908) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
PubChem CID86318908
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO5/c1-2-21-15(19)13-8-14(18)10-17(9-13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14,18H,2,8-11H2,1H3/t13-,14+/m0/s1
InChIKeyQDHWQJOSWSDMQA-UONOGXRCSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 3-O-ethyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate
CID 86318907
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
bis(1-O-benzyl 3-O-methyl (3R,5R)-5-hydroxypiperidine-1,3-dicarboxylate);1-O-benzyl 3-O-methyl (3S,5S)-5-hydroxypiperidine-1,3-dicarboxylate;1-O-benzyl 3-O-methyl (3R,5R)-5-methoxypiperidine-1,3-dicarboxylate
CID 158493517
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 162471277
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
(3R,5S)-5-methoxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 58284767
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate (CID 86318908) is 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate is CCOC(=O)[C@H]1C[C@@H](O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate?
The InChIKey is QDHWQJOSWSDMQA-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21NO5/c1-2-21-15(19)13-8-14(18)10-17(9-13)16(20)22-11-12-6-4-3-5-7-12/h3-7,13-14,18H,2,8-11H2,1H3/t13-,14+/m0/s1.
What are the key properties of 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl (3S,5R)-5-hydroxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 86318908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).