1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid

C14H17Cl2NO2 — CID 3945055

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-9(12-3-2-11(15)8-13(12)16)17-6-4-10(5-7-17)14(18)19/h2-3,8-10H,4-7H2,1H3,(H,18,19)
InChIKeyOHBHXJVFNOHFOR-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.85
Rot. Bonds3

About 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid

1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid (PubChem CID 3945055) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
PubChem CID3945055
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid
SMILESCC(c1ccc(Cl)cc1Cl)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17Cl2NO2/c1-9(12-3-2-11(15)8-13(12)16)17-6-4-10(5-7-17)14(18)19/h2-3,8-10H,4-7H2,1H3,(H,18,19)
InChIKeyOHBHXJVFNOHFOR-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,4-dichlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4008123
1-[(5-chlorothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4658011
1-[(5-chloro-2-ethoxyphenyl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 3266859
1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4003761
1-[(2,4-dichlorophenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4662193
1-[1-(2,4-dichlorophenyl)ethyl]-N-methylpyrrolidin-3-amine
CID 60861960
1-[1-[1-(2,4-dichlorophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 112630096
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677629
1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745319
1-[1-(5-chloro-2-hydroxyphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751510
1-[1-(2,4-dichlorophenyl)propyl]piperidine-3-carboxylic acid
CID 3543654
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid (CID 3945055) is 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid is CC(c1ccc(Cl)cc1Cl)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is OHBHXJVFNOHFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-9(12-3-2-11(15)8-13(12)16)17-6-4-10(5-7-17)14(18)19/h2-3,8-10H,4-7H2,1H3,(H,18,19).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid?
1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 302.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 3945055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).