1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

C22H25NO5 — CID 4035445

IUPAC1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc2c(c1)OCO2)N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H25NO5/c1-2-26-18-6-4-3-5-17(18)21(23-11-9-15(10-12-23)22(24)25)16-7-8-19-20(13-16)28-14-27-19/h3-8,13,15,21H,2,9-12,14H2,1H3,(H,24,25)
InChIKeyGTDBLEJADUWOTJ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.70
Rot. Bonds6

About 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 4035445) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID4035445
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc2c(c1)OCO2)N1CCC(C(=O)O)CC1
InChIInChI=1S/C22H25NO5/c1-2-26-18-6-4-3-5-17(18)21(23-11-9-15(10-12-23)22(24)25)16-7-8-19-20(13-16)28-14-27-19/h3-8,13,15,21H,2,9-12,14H2,1H3,(H,24,25)
InChIKeyGTDBLEJADUWOTJ-UHFFFAOYSA-N
XLogP3.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-(dimethylamino)phenyl]-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4539521
1-[1,3-benzodioxol-5-yl-(4-ethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4216730
1-[(3,4-diethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4539522
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-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[(3,4-dimethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4283453
1-[(5-bromo-2-ethoxyphenyl)-phenylmethyl]piperidine-4-carboxylic acid
CID 4692670
1-[(2-ethoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-4-carboxylic acid
CID 4280041
1-[naphthalen-2-yl-(2-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3964212
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3359268

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 4035445) is 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is CCOc1ccccc1C(c1ccc2c(c1)OCO2)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is GTDBLEJADUWOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-26-18-6-4-3-5-17(18)21(23-11-9-15(10-12-23)22(24)25)16-7-8-19-20(13-16)28-14-27-19/h3-8,13,15,21H,2,9-12,14H2,1H3,(H,24,25).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 383.44 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 4035445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).