1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid

C20H22ClNO2 — CID 5023473

IUPAC1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccc(C(c2cccc(Cl)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C20H22ClNO2/c1-14-8-10-15(11-9-14)19(16-5-4-6-17(21)13-16)22-12-3-2-7-18(22)20(23)24/h4-6,8-11,13,18-19H,2-3,7,12H2,1H3,(H,23,24)
InChIKeyZXURPTAJZULTPG-UHFFFAOYSA-N
MW343.85 g/mol
LogP4.68
Rot. Bonds4

About 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 5023473) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID5023473
Molecular FormulaC20H22ClNO2
Molecular Weight343.85 g/mol
Exact Mass343.13
IUPAC Name1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCc1ccc(C(c2cccc(Cl)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C20H22ClNO2/c1-14-8-10-15(11-9-14)19(16-5-4-6-17(21)13-16)22-12-3-2-7-18(22)20(23)24/h4-6,8-11,13,18-19H,2-3,7,12H2,1H3,(H,23,24)
InChIKeyZXURPTAJZULTPG-UHFFFAOYSA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.85
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[bis(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4650052
1-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5040337
1-[(4-ethylphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4307687
1-[(4-methylphenyl)-(3-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4558158
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5108088
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(4-chlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5186869
1-[(4-methylphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-2-carboxylic acid
CID 5134803
1-[(4-ethylphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4011103
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3923869
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242773

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid (CID 5023473) is 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid is Cc1ccc(C(c2cccc(Cl)c2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is ZXURPTAJZULTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-14-8-10-15(11-9-14)19(16-5-4-6-17(21)13-16)22-12-3-2-7-18(22)20(23)24/h4-6,8-11,13,18-19H,2-3,7,12H2,1H3,(H,23,24).
What are the key properties of 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 343.85 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 5023473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).