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

C21H25NO4 — CID 5171074

IUPAC1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1C(c1ccccc1OC)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H25NO4/c1-25-18-11-5-3-9-16(18)20(17-10-4-6-12-19(17)26-2)22-13-7-8-15(14-22)21(23)24/h3-6,9-12,15,20H,7-8,13-14H2,1-2H3,(H,23,24)
InChIKeyRDDSODYNTRHGJH-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.59
Rot. Bonds6

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

1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 5171074) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID5171074
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
SMILESCOc1ccccc1C(c1ccccc1OC)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H25NO4/c1-25-18-11-5-3-9-16(18)20(17-10-4-6-12-19(17)26-2)22-13-7-8-15(14-22)21(23)24/h3-6,9-12,15,20H,7-8,13-14H2,1-2H3,(H,23,24)
InChIKeyRDDSODYNTRHGJH-UHFFFAOYSA-N
XLogP3.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(S)-(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 129460497
1-[(5-chloro-2-ethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3561006
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(2,3-dimethoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4528845
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 4238346
1-[(2-methoxyphenyl)-(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3279409
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3973428
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5023172
1-[(2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3253155
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287
1-[1-benzothiophen-3-yl-(5-fluoro-2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 5204411
1-[phenyl-(2-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4267257

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid (CID 5171074) is 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is COc1ccccc1C(c1ccccc1OC)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is RDDSODYNTRHGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-25-18-11-5-3-9-16(18)20(17-10-4-6-12-19(17)26-2)22-13-7-8-15(14-22)21(23)24/h3-6,9-12,15,20H,7-8,13-14H2,1-2H3,(H,23,24).
What are the key properties of 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid?
1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 5171074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).