(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid

C16H21NO4 — CID 51518691

IUPAC(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)cc(OCC(=O)N2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4/c1-11-6-12(2)8-14(7-11)21-10-15(18)17-5-3-4-13(9-17)16(19)20/h6-8,13H,3-5,9-10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyQNKTZHOKDUENDC-CYBMUJFWSA-N
MW291.35 g/mol
LogP2.01
Rot. Bonds4

About (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid

(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 51518691) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID51518691
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1cc(C)cc(OCC(=O)N2CCC[C@@H](C(=O)O)C2)c1
InChIInChI=1S/C16H21NO4/c1-11-6-12(2)8-14(7-11)21-10-15(18)17-5-3-4-13(9-17)16(19)20/h6-8,13H,3-5,9-10H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeyQNKTZHOKDUENDC-CYBMUJFWSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092125
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
(3S)-3-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamoyl]piperidine-1-carboxamide
CID 9085756
2-(3,5-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 21173488
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid (CID 51518691) is (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid is Cc1cc(C)cc(OCC(=O)N2CCC[C@@H](C(=O)O)C2)c1.
What is the InChIKey of (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is QNKTZHOKDUENDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-6-12(2)8-14(7-11)21-10-15(18)17-5-3-4-13(9-17)16(19)20/h6-8,13H,3-5,9-10H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51518691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).