(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid

C16H20FNO4 — CID 122116506

IUPAC(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(F)c(OCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c1
InChIInChI=1S/C16H20FNO4/c1-10-5-6-13(17)14(8-10)22-9-15(19)18-7-3-4-12(11(18)2)16(20)21/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyNYMIXIKVWGVWHL-VXGBXAGGSA-N
MW309.34 g/mol
LogP2.22
Rot. Bonds4

About (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116506) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122116506
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(F)c(OCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c1
InChIInChI=1S/C16H20FNO4/c1-10-5-6-13(17)14(8-10)22-9-15(19)18-7-3-4-12(11(18)2)16(20)21/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyNYMIXIKVWGVWHL-VXGBXAGGSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115150
1-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79372045
(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
3-[(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]piperidin-3-yl]propanoic acid
CID 124697931
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
2-methyl-1-[2-(2-methylphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 79364360
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832
(2R,3R)-2-methyl-1-[2-(4-nitrophenoxy)acetyl]piperidine-3-carboxylic acid
CID 122114872
(2R,3R)-2-methyl-1-[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]piperidine-3-carboxylic acid
CID 122116736
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122116506) is (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid is Cc1ccc(F)c(OCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c1.
What is the InChIKey of (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is NYMIXIKVWGVWHL-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-10-5-6-13(17)14(8-10)22-9-15(19)18-7-3-4-12(11(18)2)16(20)21/h5-6,8,11-12H,3-4,7,9H2,1-2H3,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 309.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).