1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid

C19H18Cl3NO2 — CID 3978380

IUPAC1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccccc2Cl)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C19H18Cl3NO2/c20-15-8-2-1-6-13(15)18(14-7-3-9-16(21)17(14)22)23-10-4-5-12(11-23)19(24)25/h1-3,6-9,12,18H,4-5,10-11H2,(H,24,25)
InChIKeyAEERVUWLWSKISG-UHFFFAOYSA-N
MW398.72 g/mol
LogP5.53
Rot. Bonds4

About 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid

1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3978380) has the molecular formula C19H18Cl3NO2 and a molecular weight of 398.72 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3978380
Molecular FormulaC19H18Cl3NO2
Molecular Weight398.72 g/mol
Exact Mass397.04
IUPAC Name1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(c2ccccc2Cl)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C19H18Cl3NO2/c20-15-8-2-1-6-13(15)18(14-7-3-9-16(21)17(14)22)23-10-4-5-12(11-23)19(24)25/h1-3,6-9,12,18H,4-5,10-11H2,(H,24,25)
InChIKeyAEERVUWLWSKISG-UHFFFAOYSA-N
XLogP5.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.72
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,3-dichlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 4303860
1-[(2-chlorophenyl)-(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 3465091
1-[(2-chlorophenyl)-(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3984942
1-[(5-bromothiophen-2-yl)-(2-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5031214
1-[(2-chlorophenyl)-cyanomethyl]piperidine-3-carboxylic acid
CID 84756638
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5171074
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[(4-chlorophenyl)-(3,4-dichlorophenyl)methyl]piperidine-3-carboxylic acid
CID 5024363
1-[(2-bromophenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3344126
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid (CID 3978380) is 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(c2ccccc2Cl)c2cccc(Cl)c2Cl)C1.
What is the InChIKey of 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is AEERVUWLWSKISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl3NO2/c20-15-8-2-1-6-13(15)18(14-7-3-9-16(21)17(14)22)23-10-4-5-12(11-23)19(24)25/h1-3,6-9,12,18H,4-5,10-11H2,(H,24,25).
What are the key properties of 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid?
1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 398.72 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-(2,3-dichlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3978380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).