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

C21H23NO4 — CID 3953430

IUPAC1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(c1ccc2c(c1)OCO2)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H23NO4/c1-14-5-2-3-7-17(14)20(22-10-4-6-16(12-22)21(23)24)15-8-9-18-19(11-15)26-13-25-18/h2-3,5,7-9,11,16,20H,4,6,10,12-13H2,1H3,(H,23,24)
InChIKeyMFHFBMJKQIPSOF-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.61
Rot. Bonds4

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

1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 3953430) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
PubChem CID3953430
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1C(c1ccc2c(c1)OCO2)N1CCCC(C(=O)O)C1
InChIInChI=1S/C21H23NO4/c1-14-5-2-3-7-17(14)20(22-10-4-6-16(12-22)21(23)24)15-8-9-18-19(11-15)26-13-25-18/h2-3,5,7-9,11,16,20H,4,6,10,12-13H2,1H3,(H,23,24)
InChIKeyMFHFBMJKQIPSOF-UHFFFAOYSA-N
XLogP3.61
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 4011675
1-[1,3-benzodioxol-5-yl(quinolin-4-yl)methyl]piperidine-3-carboxylic acid
CID 4663085
1-[1,3-benzodioxol-5-yl-(2,4-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 4241872
1-[1,3-benzodioxol-5-yl-(2-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4035445
1-[(2-methylphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 3884139
1-[1,3-benzodioxol-5-yl-(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 5022340
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 4566862
1-[[4-(dimethylamino)phenyl]-(2,4-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 3564402
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 3951046
1-[(4-chlorophenyl)-(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5032269
1-[(2,4-dimethylphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3305516
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid (CID 3953430) is 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid is Cc1ccccc1C(c1ccc2c(c1)OCO2)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is MFHFBMJKQIPSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-14-5-2-3-7-17(14)20(22-10-4-6-16(12-22)21(23)24)15-8-9-18-19(11-15)26-13-25-18/h2-3,5,7-9,11,16,20H,4,6,10,12-13H2,1H3,(H,23,24).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(2-methylphenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 3.61, 4 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-(2-methylphenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3953430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).