1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid

C20H22FNO3 — CID 4539396

IUPAC1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(F)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C20H22FNO3/c1-25-17-10-8-14(9-11-17)19(15-5-4-6-16(21)13-15)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)
InChIKeyLAUICRIZFFZTDQ-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.86
Rot. Bonds5

About 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4539396) has the molecular formula C20H22FNO3 and a molecular weight of 343.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4539396
Molecular FormulaC20H22FNO3
Molecular Weight343.40 g/mol
Exact Mass343.16
IUPAC Name1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(C(c2cccc(F)c2)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C20H22FNO3/c1-25-17-10-8-14(9-11-17)19(15-5-4-6-16(21)13-15)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)
InChIKeyLAUICRIZFFZTDQ-UHFFFAOYSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3881727
1-[(2,5-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4027240
1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5001366
1-[(4-chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(3-fluoro-4-methoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 4202858
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219187
1-[(4-ethoxy-3-methoxyphenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4299590
1-[(4-methoxyphenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
CID 3894359
1-[furan-2-yl-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4203108
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4539396) is 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(C(c2cccc(F)c2)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is LAUICRIZFFZTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3/c1-25-17-10-8-14(9-11-17)19(15-5-4-6-16(21)13-15)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-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 343.40 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4539396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).