ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate

C13H25NO6 — CID 11243272

IUPACethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate
SMILESCCCN1[C@@H](CC(=O)OCC)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C13H25NO6/c1-3-5-14-8(6-10(16)20-4-2)11(17)13(19)12(18)9(14)7-15/h8-9,11-13,15,17-19H,3-7H2,1-2H3/t8-,9-,11-,12+,13+/m0/s1
InChIKeyUWJAVWXZWCLGOC-XZPDDHLCSA-N
MW291.34 g/mol
LogP-1.52
Rot. Bonds6

About ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate

ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate (PubChem CID 11243272) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate
PubChem CID11243272
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Nameethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate
SMILESCCCN1[C@@H](CC(=O)OCC)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C13H25NO6/c1-3-5-14-8(6-10(16)20-4-2)11(17)13(19)12(18)9(14)7-15/h8-9,11-13,15,17-19H,3-7H2,1-2H3/t8-,9-,11-,12+,13+/m0/s1
InChIKeyUWJAVWXZWCLGOC-XZPDDHLCSA-N
XLogP-1.52
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,5S,6S)-1-butyl-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol
CID 10586706
(2S,3S,4S,5S)-2,5-bis(hydroxymethyl)-1-nonylpyrrolidine-3,4-diol
CID 46200068
1-butyl-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 75069816
ethyl 2-(2,3-dimethyltetrazolidin-5-yl)acetate
CID 163879757
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
CID 100980301
ethyl 2-[(2S,6R)-6-(2-ethoxy-2-oxoethyl)-1-methylpiperidin-2-yl]acetate
CID 66591598
CID 88852626
CID 88852626
CID 136749907
CID 136749907
ethyl 2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 134517608
ethyl N-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate
CID 7628008
(2R,3R,4S,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)-N-pentylpyrrolidine-2-carboxamide
CID 71485920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate (CID 11243272) is ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate is CCCN1[C@@H](CC(=O)OCC)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate?
The InChIKey is UWJAVWXZWCLGOC-XZPDDHLCSA-N. The full InChI is InChI=1S/C13H25NO6/c1-3-5-14-8(6-10(16)20-4-2)11(17)13(19)12(18)9(14)7-15/h8-9,11-13,15,17-19H,3-7H2,1-2H3/t8-,9-,11-,12+,13+/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate?
ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate has a molecular weight of 291.34 g/mol, XLogP of -1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-1-propylpiperidin-2-yl]acetate is sourced from PubChem (CID 11243272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).