(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid

C17H23NO5 — CID 122115214

IUPAC(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(OC(C)C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C17H23NO5/c1-11-15(17(20)21)5-4-10-18(11)16(19)12(2)23-14-8-6-13(22-3)7-9-14/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,21)/t11-,12?,15-/m0/s1
InChIKeyWAOIYHDQAJPOQD-BQELKBSMSA-N
MW321.37 g/mol
LogP2.17
Rot. Bonds5

About (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115214) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115214
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
SMILESCOc1ccc(OC(C)C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1
InChIInChI=1S/C17H23NO5/c1-11-15(17(20)21)5-4-10-18(11)16(19)12(2)23-14-8-6-13(22-3)7-9-14/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,21)/t11-,12?,15-/m0/s1
InChIKeyWAOIYHDQAJPOQD-BQELKBSMSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyclopentylpyrrolidin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 60540333
2-(4-methoxyphenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119651488
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 51254391
(2S,3S)-2-methyl-1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-3-carboxylic acid
CID 122115787
2-(4-methoxyphenoxy)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119472935
1-[2-(4-methoxyphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032662
3-(4-methoxyphenyl)-2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 156646032
1-[2-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239889
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
(2S,3S)-1-[2-(2-bromo-5-methoxyphenyl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116462
(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122104890
(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122115966

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid (CID 122115214) is (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid is COc1ccc(OC(C)C(=O)N2CCC[C@H](C(=O)O)[C@@H]2C)cc1.
What is the InChIKey of (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is WAOIYHDQAJPOQD-BQELKBSMSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11-15(17(20)21)5-4-10-18(11)16(19)12(2)23-14-8-6-13(22-3)7-9-14/h6-9,11-12,15H,4-5,10H2,1-3H3,(H,20,21)/t11-,12?,15-/m0/s1.
What are the key properties of (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).