ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate

C9H17NO5 — CID 10900110

IUPACethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17NO5/c1-2-15-7(12)3-5-8(13)9(14)6(11)4-10-5/h5-6,8-11,13-14H,2-4H2,1H3/t5-,6-,8+,9-/m1/s1
InChIKeyCMUJNFZPIWFRMJ-MTSNSDSCSA-N
MW219.24 g/mol
LogP-2.01
Rot. Bonds3

About ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate

ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate (PubChem CID 10900110) has the molecular formula C9H17NO5 and a molecular weight of 219.24 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate
PubChem CID10900110
Molecular FormulaC9H17NO5
Molecular Weight219.24 g/mol
Exact Mass219.11
IUPAC Nameethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H17NO5/c1-2-15-7(12)3-5-8(13)9(14)6(11)4-10-5/h5-6,8-11,13-14H,2-4H2,1H3/t5-,6-,8+,9-/m1/s1
InChIKeyCMUJNFZPIWFRMJ-MTSNSDSCSA-N
XLogP-2.01
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-2.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,4R,5R)-2-propylpiperidine-3,4,5-triol
CID 89224432
ethyl 2-[(2S,4S)-4-methoxypyrrolidin-2-yl]acetate
CID 97300328
ethyl 2-[(2R,4S)-4-methoxypyrrolidin-2-yl]acetate
CID 97300329
(2R,4R)-2-(hydroxymethyl)piperidine-3,4,5-triol;(3S,4S)-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157357410
ethyl 2-[(1R,6R)-6-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]acetate
CID 11097129
ethyl 2-[(2S,5S)-5-methylpiperidin-2-yl]acetate
CID 129410961
ethyl 2-[(1R,2S)-2-hydroxy-3-methylcyclobutyl]acetate
CID 100980301
ethyl 2-(azetidin-3-yl)acetate;formic acid
CID 70080639
(3S,4S)-2-(aminomethyl)pyrrolidine-3,4-diol
CID 102214110
ethyl 2-[(1S,5R)-3-azabicyclo[3.1.1]heptan-6-yl]acetate;hydrochloride
CID 164544768
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
ethyl 2-[(2S)-1,3-thiazolidin-2-yl]acetate
CID 70429766

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate (CID 10900110) is ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate is CCOC(=O)C[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate?
The InChIKey is CMUJNFZPIWFRMJ-MTSNSDSCSA-N. The full InChI is InChI=1S/C9H17NO5/c1-2-15-7(12)3-5-8(13)9(14)6(11)4-10-5/h5-6,8-11,13-14H,2-4H2,1H3/t5-,6-,8+,9-/m1/s1.
What are the key properties of ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate?
ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate has a molecular weight of 219.24 g/mol, XLogP of -2.01, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,4R,5R)-3,4,5-trihydroxypiperidin-2-yl]acetate is sourced from PubChem (CID 10900110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).