(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid

C16H21NO4 — CID 81120930

IUPAC(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C16H21NO4/c1-11-5-6-14(8-12(11)2)21-10-15(18)17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyRBZQOIJYSQJNCX-ZDUSSCGKSA-N
MW291.35 g/mol
LogP2.01
Rot. Bonds4

About (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 81120930) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID81120930
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C16H21NO4/c1-11-5-6-14(8-12(11)2)21-10-15(18)17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyRBZQOIJYSQJNCX-ZDUSSCGKSA-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
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 124628173
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
N-(2-aminoethyl)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxamide
CID 119480111
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119479
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
1-[2-(2,6-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092125
2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 110617181
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid (CID 81120930) is (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid is Cc1ccc(OCC(=O)N2CCC[C@H](C(=O)O)C2)cc1C.
What is the InChIKey of (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is RBZQOIJYSQJNCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11-5-6-14(8-12(11)2)21-10-15(18)17-7-3-4-13(9-17)16(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3,4-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 (3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81120930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).