1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid

C22H25NO4 — CID 4216730

IUPAC1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H25NO4/c1-2-15-3-5-16(6-4-15)21(23-11-9-17(10-12-23)22(24)25)18-7-8-19-20(13-18)27-14-26-19/h3-8,13,17,21H,2,9-12,14H2,1H3,(H,24,25)
InChIKeyRJQRKDMYIRLGQR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.86
Rot. Bonds5

About 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid

1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4216730) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4216730
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H25NO4/c1-2-15-3-5-16(6-4-15)21(23-11-9-17(10-12-23)22(24)25)18-7-8-19-20(13-18)27-14-26-19/h3-8,13,17,21H,2,9-12,14H2,1H3,(H,24,25)
InChIKeyRJQRKDMYIRLGQR-UHFFFAOYSA-N
XLogP3.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[(3-chlorophenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3954071
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(3,4-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3673756
1-[1,3-benzodioxol-5-yl-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 3921355
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-[(2,6-dimethoxyphenyl)-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 3347504
1-[1,3-benzodioxol-5-yl(quinolin-3-yl)methyl]piperidine-4-carboxylic acid
CID 4201859
1-[1-(4-ethylphenyl)propyl]piperidine-4-carboxylic acid
CID 5196353
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid (CID 4216730) is 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid is CCc1ccc(C(c2ccc3c(c2)OCO3)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is RJQRKDMYIRLGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-2-15-3-5-16(6-4-15)21(23-11-9-17(10-12-23)22(24)25)18-7-8-19-20(13-18)27-14-26-19/h3-8,13,17,21H,2,9-12,14H2,1H3,(H,24,25).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4216730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).