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

C15H17Cl2NO4 — CID 122115150

IUPAC(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H17Cl2NO4/c1-9-11(15(20)21)3-2-6-18(9)14(19)8-22-13-7-10(16)4-5-12(13)17/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyUJFVCZMVTRNXJF-MWLCHTKSSA-N
MW346.21 g/mol
LogP3.08
Rot. Bonds4

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

(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122115150) has the molecular formula C15H17Cl2NO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122115150
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21 g/mol
Exact Mass345.05
IUPAC Name(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H17Cl2NO4/c1-9-11(15(20)21)3-2-6-18(9)14(19)8-22-13-7-10(16)4-5-12(13)17/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,21)/t9-,11-/m1/s1
InChIKeyUJFVCZMVTRNXJF-MWLCHTKSSA-N
XLogP3.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-[2-(3-chlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114931
(2R,3R)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116506
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 119434513
1-[2-(2-bromo-4-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 43092076
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
1-[2-(2-chlorophenoxy)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069152
(2R,3R)-1-[2-(4-carbamoylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115605
(3R,6R)-1-[2-(2,5-dichlorophenoxy)acetyl]-6-methylpiperidine-3-carboxamide
CID 94472229
(2R,3R)-1-[2-(3-acetylphenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114832

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122115150) is (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)COc1cc(Cl)ccc1Cl.
What is the InChIKey of (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is UJFVCZMVTRNXJF-MWLCHTKSSA-N. The full InChI is InChI=1S/C15H17Cl2NO4/c1-9-11(15(20)21)3-2-6-18(9)14(19)8-22-13-7-10(16)4-5-12(13)17/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,20,21)/t9-,11-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 346.21 g/mol, XLogP of 3.08, 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-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122115150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).