3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

C18H22N2O6 — CID 146134401

IUPAC3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H22N2O6/c1-18(2,17(23)24)16(22)20-7-5-11(6-8-20)15(21)19-12-3-4-13-14(9-12)26-10-25-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeySCJSDZLVHPJNSV-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.70
Rot. Bonds4

About 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 146134401) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID146134401
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H22N2O6/c1-18(2,17(23)24)16(22)20-7-5-11(6-8-20)15(21)19-12-3-4-13-14(9-12)26-10-25-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeySCJSDZLVHPJNSV-UHFFFAOYSA-N
XLogP1.70
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344159
N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958506
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
4-N-(1,3-benzodioxol-5-yl)-1-N-ethyl-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 166188583
N-(1,3-benzodioxol-5-yl)-1-(cubane-1-carbonyl)piperidine-4-carboxamide
CID 166433775
N-(1,3-benzodioxol-5-yl)-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]piperidine-4-carboxamide
CID 16575048
4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119179810
N-(1,3-benzodioxol-5-yl)-1-(5-methyl-1-phenylpyrazole-3-carbonyl)piperidine-4-carboxamide
CID 55788858
N-(1,3-benzodioxol-5-yl)-1-(5-oxo-1-phenylpyrrolidine-3-carbonyl)piperidine-4-carboxamide
CID 17118777
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113008337

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (CID 146134401) is 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is SCJSDZLVHPJNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-18(2,17(23)24)16(22)20-7-5-11(6-8-20)15(21)19-12-3-4-13-14(9-12)26-10-25-13/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 362.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 146134401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).