tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate

C21H33NO3 — CID 11187116

IUPACtert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate
SMILESCC[C@H]1C[C@H](CC(=O)OC(C)(C)C)CN([C@@H](CO)c2ccccc2)C1
InChIInChI=1S/C21H33NO3/c1-5-16-11-17(12-20(24)25-21(2,3)4)14-22(13-16)19(15-23)18-9-7-6-8-10-18/h6-10,16-17,19,23H,5,11-15H2,1-4H3/t16-,17+,19-/m0/s1
InChIKeyQYIXWUDPFNPJDD-SCTDSRPQSA-N
MW347.50 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate

tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate (PubChem CID 11187116) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate
PubChem CID11187116
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Nametert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate
SMILESCC[C@H]1C[C@H](CC(=O)OC(C)(C)C)CN([C@@H](CO)c2ccccc2)C1
InChIInChI=1S/C21H33NO3/c1-5-16-11-17(12-20(24)25-21(2,3)4)14-22(13-16)19(15-23)18-9-7-6-8-10-18/h6-10,16-17,19,23H,5,11-15H2,1-4H3/t16-,17+,19-/m0/s1
InChIKeyQYIXWUDPFNPJDD-SCTDSRPQSA-N
XLogP3.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Diethylamino)ethyl alpha-phenyl-1-piperidineacetate
CID 72064
(4-Methyl-piperidin-1-YL)-phenyl-acetic acid hydrochloride
CID 16192951
2-(2-Methylpiperidin-1-yl)-2-phenylacetic acid hydrochloride
CID 16189438
Bietamiverine Hydrochloride
CID 72063
Bietamiverine dihydrochloride
CID 197773
Ethyl alpha-phenyl-1-piperidineacetate
CID 202135
Butaverine
CID 189889
Butopiprine
CID 71735
2-Phenyl-2-(piperidin-1-yl)acetic acid
CID 408627
2-(4-Methylpiperidin-1-yl)-2-phenylacetic acid
CID 3157175
Morpholinium, 4,4-diethyl-2-oxo-3-phenyl-, bromide
CID 200982
Ethyl (4-methylphenyl)(piperidin-1-yl)acetate
CID 202136

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate (CID 11187116) is tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate is CC[C@H]1C[C@H](CC(=O)OC(C)(C)C)CN([C@@H](CO)c2ccccc2)C1.
What is the InChIKey of tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate?
The InChIKey is QYIXWUDPFNPJDD-SCTDSRPQSA-N. The full InChI is InChI=1S/C21H33NO3/c1-5-16-11-17(12-20(24)25-21(2,3)4)14-22(13-16)19(15-23)18-9-7-6-8-10-18/h6-10,16-17,19,23H,5,11-15H2,1-4H3/t16-,17+,19-/m0/s1.
What are the key properties of tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate?
tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate has a molecular weight of 347.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,5S)-5-ethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-3-yl]acetate is sourced from PubChem (CID 11187116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).