tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate

C13H25NO3 — CID 156802017

IUPACtert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)C[C@H]1O
InChIInChI=1S/C13H25NO3/c1-6-10-8-14(9(2)7-11(10)15)12(16)17-13(3,4)5/h9-11,15H,6-8H2,1-5H3/t9-,10+,11+/m0/s1
InChIKeyVBINSAOXFZPKLP-HBNTYKKESA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate

tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate (PubChem CID 156802017) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
PubChem CID156802017
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)C[C@H]1O
InChIInChI=1S/C13H25NO3/c1-6-10-8-14(9(2)7-11(10)15)12(16)17-13(3,4)5/h9-11,15H,6-8H2,1-5H3/t9-,10+,11+/m0/s1
InChIKeyVBINSAOXFZPKLP-HBNTYKKESA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate (CID 156802017) is tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)C[C@H]1O.
What is the InChIKey of tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate?
The InChIKey is VBINSAOXFZPKLP-HBNTYKKESA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-10-8-14(9(2)7-11(10)15)12(16)17-13(3,4)5/h9-11,15H,6-8H2,1-5H3/t9-,10+,11+/m0/s1.
What are the key properties of tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate?
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156802017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).