1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid

C21H24FNO4 — CID 4027240

IUPAC1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cccc(F)c2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H24FNO4/c1-26-16-9-10-19(27-2)17(13-16)20(14-6-5-7-15(22)12-14)23-11-4-3-8-18(23)21(24)25/h5-7,9-10,12-13,18,20H,3-4,8,11H2,1-2H3,(H,24,25)
InChIKeyUBFSMCLKEZOZGR-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.87
Rot. Bonds6

About 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid

1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4027240) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4027240
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(OC)c(C(c2cccc(F)c2)N2CCCCC2C(=O)O)c1
InChIInChI=1S/C21H24FNO4/c1-26-16-9-10-19(27-2)17(13-16)20(14-6-5-7-15(22)12-14)23-11-4-3-8-18(23)21(24)25/h5-7,9-10,12-13,18,20H,3-4,8,11H2,1-2H3,(H,24,25)
InChIKeyUBFSMCLKEZOZGR-UHFFFAOYSA-N
XLogP3.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4539396
1-[(2,5-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4291328
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[(2,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5040339
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(2,5-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3945279
1-[(2,5-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3323628
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(2,4-dimethoxyphenyl)-(3-fluoro-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3928362
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid (CID 4027240) is 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(OC)c(C(c2cccc(F)c2)N2CCCCC2C(=O)O)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is UBFSMCLKEZOZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-26-16-9-10-19(27-2)17(13-16)20(14-6-5-7-15(22)12-14)23-11-4-3-8-18(23)21(24)25/h5-7,9-10,12-13,18,20H,3-4,8,11H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 373.42 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4027240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).