(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid

C14H15Cl2NO4 — CID 81126899

IUPAC(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO4/c15-11-4-3-10(6-12(11)16)21-8-13(18)17-5-1-2-9(7-17)14(19)20/h3-4,6,9H,1-2,5,7-8H2,(H,19,20)/t9-/m1/s1
InChIKeyMKSJJNDPSBVJDH-SECBINFHSA-N
MW332.18 g/mol
LogP2.70
Rot. Bonds4

About (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid

(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid (PubChem CID 81126899) has the molecular formula C14H15Cl2NO4 and a molecular weight of 332.18 g/mol. Its IUPAC name is (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
PubChem CID81126899
Molecular FormulaC14H15Cl2NO4
Molecular Weight332.18 g/mol
Exact Mass331.04
IUPAC Name(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H15Cl2NO4/c15-11-4-3-10(6-12(11)16)21-8-13(18)17-5-1-2-9(7-17)14(19)20/h3-4,6,9H,1-2,5,7-8H2,(H,19,20)/t9-/m1/s1
InChIKeyMKSJJNDPSBVJDH-SECBINFHSA-N
XLogP2.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
1-[2-(4-propoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 45429347
(3R)-1-[2-(3,5-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 51518691
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
(3S)-1-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]acetyl]piperidine-3-carboxylic acid
CID 167498667
(3R)-1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 129382420
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167136
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid (CID 81126899) is (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)COc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid?
The InChIKey is MKSJJNDPSBVJDH-SECBINFHSA-N. The full InChI is InChI=1S/C14H15Cl2NO4/c15-11-4-3-10(6-12(11)16)21-8-13(18)17-5-1-2-9(7-17)14(19)20/h3-4,6,9H,1-2,5,7-8H2,(H,19,20)/t9-/m1/s1.
What are the key properties of (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid has a molecular weight of 332.18 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).