ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate

C20H25NO5 — CID 121370835

IUPACethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCc2cc(CO)ccn2)cc1)OCC
InChIInChI=1S/C20H25NO5/c1-3-24-19(20(23)25-4-2)12-15-5-7-18(8-6-15)26-14-17-11-16(13-22)9-10-21-17/h5-11,19,22H,3-4,12-14H2,1-2H3/t19-/m0/s1
InChIKeyHYROCCBFHKFDMN-IBGZPJMESA-N
MW359.42 g/mol
LogP2.66
Rot. Bonds10

About ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate (PubChem CID 121370835) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate
PubChem CID121370835
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCc2cc(CO)ccn2)cc1)OCC
InChIInChI=1S/C20H25NO5/c1-3-24-19(20(23)25-4-2)12-15-5-7-18(8-6-15)26-14-17-11-16(13-22)9-10-21-17/h5-11,19,22H,3-4,12-14H2,1-2H3/t19-/m0/s1
InChIKeyHYROCCBFHKFDMN-IBGZPJMESA-N
XLogP2.66
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
(2-bromo-4-methyl-1,3-thiazol-5-yl)methanol;ethyl (2R)-3-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)methoxy]phenyl]-2-ethoxypropanoate;ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate
CID 157068246
ethyl (2S)-2-ethoxy-3-[4-(2-methylsulfonyloxyethoxy)phenyl]propanoate
CID 162640114
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl 2-ethoxy-3-[4-[[5-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]-3-methylthiophen-2-yl]methoxy]phenyl]propanoate
CID 68557446
ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 54326656
ethyl 2-ethoxy-3-[4-[2-hydroxy-2-(3-methylphenyl)ethoxy]phenyl]propanoate
CID 118902202
ethyl (2S)-2-ethoxy-3-[4-(4-formylphenoxy)phenyl]propanoate
CID 176886544
ethyl (2R)-2-ethoxy-3-[4-[[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methoxy]phenyl]propanoate
CID 10477742
propyl 2-ethoxy-3-(4-methylphenyl)propanoate
CID 142845050

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate (CID 121370835) is ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCc2cc(CO)ccn2)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate?
The InChIKey is HYROCCBFHKFDMN-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-24-19(20(23)25-4-2)12-15-5-7-18(8-6-15)26-14-17-11-16(13-22)9-10-21-17/h5-11,19,22H,3-4,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate has a molecular weight of 359.42 g/mol, XLogP of 2.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-[[4-(hydroxymethyl)-2-pyridinyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 121370835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).