(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

C17H25NO5 — CID 164691677

IUPAC(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCCOCc1cc(CN2CC[C@@H](O)[C@H](C(=O)O)C2)ccc1OC
InChIInChI=1S/C17H25NO5/c1-3-23-11-13-8-12(4-5-16(13)22-2)9-18-7-6-15(19)14(10-18)17(20)21/h4-5,8,14-15,19H,3,6-7,9-11H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyIFJUGYOMAQGMCS-HUUCEWRRSA-N
MW323.39 g/mol
LogP1.50
Rot. Bonds7

About (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid

(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (PubChem CID 164691677) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
PubChem CID164691677
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
SMILESCCOCc1cc(CN2CC[C@@H](O)[C@H](C(=O)O)C2)ccc1OC
InChIInChI=1S/C17H25NO5/c1-3-23-11-13-8-12(4-5-16(13)22-2)9-18-7-6-15(19)14(10-18)17(20)21/h4-5,8,14-15,19H,3,6-7,9-11H2,1-2H3,(H,20,21)/t14-,15-/m1/s1
InChIKeyIFJUGYOMAQGMCS-HUUCEWRRSA-N
XLogP1.50
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid with MolForge

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Related Compounds

1-[1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]piperazine
CID 120968478
(3S,4S)-4-hydroxy-1-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134702196
(3S,4R)-1-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 134710795
(3R,4S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133122949
(1S,5S)-3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74243892
2-[(2S)-1-cyclohexyl-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]piperazin-2-yl]ethanol
CID 28768383
3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216448
[2-methoxy-5-[(4-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341079
1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-N-(4-fluorophenyl)piperidin-3-amine
CID 45242776
(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 164690165
2-[(2S)-4-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29255314
4-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-1,4-oxazepane-6-carboxylic acid
CID 138384668

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid (CID 164691677) is (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is CCOCc1cc(CN2CC[C@@H](O)[C@H](C(=O)O)C2)ccc1OC.
What is the InChIKey of (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
The InChIKey is IFJUGYOMAQGMCS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H25NO5/c1-3-23-11-13-8-12(4-5-16(13)22-2)9-18-7-6-15(19)14(10-18)17(20)21/h4-5,8,14-15,19H,3,6-7,9-11H2,1-2H3,(H,20,21)/t14-,15-/m1/s1.
What are the key properties of (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid?
(3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-4-hydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 164691677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).