(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C18H27NO5 — CID 97146753

IUPAC(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(Cc2ccccc2OCCO)C1
InChIInChI=1S/C18H27NO5/c1-23-11-8-18(17(21)22)7-4-9-19(14-18)13-15-5-2-3-6-16(15)24-12-10-20/h2-3,5-6,20H,4,7-14H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyUZTGQGUPLDFZLF-SFHVURJKSA-N
MW337.42 g/mol
LogP1.76
Rot. Bonds9

About (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97146753) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97146753
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Name(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(Cc2ccccc2OCCO)C1
InChIInChI=1S/C18H27NO5/c1-23-11-8-18(17(21)22)7-4-9-19(14-18)13-15-5-2-3-6-16(15)24-12-10-20/h2-3,5-6,20H,4,7-14H2,1H3,(H,21,22)/t18-/m0/s1
InChIKeyUZTGQGUPLDFZLF-SFHVURJKSA-N
XLogP1.76
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methoxyphenyl)methyl]-3-propylpiperidine-3-carboxylic acid
CID 63140979
(3R)-1-[(2-amino-3-pyridinyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97122214
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(hydroxymethyl)piperidin-3-ol
CID 95891655
3-(2-methoxyethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxylic acid
CID 72881029
(3S)-1-[(2-fluoro-5-methylphenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97148386
2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-methylbut-2-enyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 97148098
(3R)-3-(2-methoxyethyl)-1-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxylic acid
CID 97115195
2-[2-[[(3R)-3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]methyl]phenoxy]ethanol
CID 26404101
3-(2-methoxyethyl)-1-[(5-propylfuran-2-yl)methyl]piperidine-3-carboxylic acid
CID 72934146
(3R)-3-(2-methoxyethyl)-1-[(4-methoxy-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 97146296
(3S)-1'-[[2-(2-hydroxyethoxy)phenyl]methyl]-1-methylspiro[indole-3,3'-piperidine]-2-one
CID 95725294
3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 72847501

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97146753) is (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(Cc2ccccc2OCCO)C1.
What is the InChIKey of (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is UZTGQGUPLDFZLF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27NO5/c1-23-11-8-18(17(21)22)7-4-9-19(14-18)13-15-5-2-3-6-16(15)24-12-10-20/h2-3,5-6,20H,4,7-14H2,1H3,(H,21,22)/t18-/m0/s1.
What are the key properties of (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97146753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).