(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid

C17H21NO5 — CID 122114832

IUPAC(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCC(=O)c1cccc(OCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c1
InChIInChI=1S/C17H21NO5/c1-11-15(17(21)22)7-4-8-18(11)16(20)10-23-14-6-3-5-13(9-14)12(2)19/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3,(H,21,22)/t11-,15-/m1/s1
InChIKeyXSRCFZWKOPBYJN-IAQYHMDHSA-N
MW319.36 g/mol
LogP1.98
Rot. Bonds5

About (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122114832) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122114832
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCC(=O)c1cccc(OCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c1
InChIInChI=1S/C17H21NO5/c1-11-15(17(21)22)7-4-8-18(11)16(20)10-23-14-6-3-5-13(9-14)12(2)19/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3,(H,21,22)/t11-,15-/m1/s1
InChIKeyXSRCFZWKOPBYJN-IAQYHMDHSA-N
XLogP1.98
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
(2S,3S)-1-[3-(2-methoxy-2-oxoethoxy)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116551
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114872
2-(3-aminophenoxy)-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 62123166
2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115150
2-(3-acetylphenoxy)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 55394267

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122114832) is (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid is CC(=O)c1cccc(OCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c1.
What is the InChIKey of (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is XSRCFZWKOPBYJN-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11-15(17(21)22)7-4-8-18(11)16(20)10-23-14-6-3-5-13(9-14)12(2)19/h3,5-6,9,11,15H,4,7-8,10H2,1-2H3,(H,21,22)/t11-,15-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).