1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

C21H24ClNO3 — CID 3955631

IUPAC1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cccc(C)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H24ClNO3/c1-14-5-3-6-15(11-14)20(18-12-17(22)8-9-19(18)26-2)23-10-4-7-16(13-23)21(24)25/h3,5-6,8-9,11-12,16,20H,4,7,10,13H2,1-2H3,(H,24,25)
InChIKeyYCMUGRZIHRJYCP-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.54
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3955631) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3955631
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cccc(C)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H24ClNO3/c1-14-5-3-6-15(11-14)20(18-12-17(22)8-9-19(18)26-2)23-10-4-7-16(13-23)21(24)25/h3,5-6,8-9,11-12,16,20H,4,7,10,13H2,1-2H3,(H,24,25)
InChIKeyYCMUGRZIHRJYCP-UHFFFAOYSA-N
XLogP4.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4676977
1-[(5-chloro-2-methoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3922146
1-[(4-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3946598
1-[(5-chloro-2-methoxyphenyl)-pyridin-4-ylmethyl]piperidine-3-carboxylic acid
CID 3936362
1-[(2,6-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4014045
1-[(2,4-dimethoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3969583
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(3-methylphenyl)-(4-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3559410
1-[(3-bromophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4575395
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3955631) is 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is COc1ccc(Cl)cc1C(c1cccc(C)c1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is YCMUGRZIHRJYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-14-5-3-6-15(11-14)20(18-12-17(22)8-9-19(18)26-2)23-10-4-7-16(13-23)21(24)25/h3,5-6,8-9,11-12,16,20H,4,7,10,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 373.88 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3955631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).