2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C17H26N2O3S — CID 130403292

IUPAC2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(CN3CCC[C@@H](ON)C3)c(C(=O)O)c2C1
InChIInChI=1S/C17H26N2O3S/c1-17(2)6-5-13-12(8-17)15(16(20)21)14(23-13)10-19-7-3-4-11(9-19)22-18/h11H,3-10,18H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyDKWOMUPGKKUXHJ-LLVKDONJSA-N
MW338.47 g/mol
LogP2.82
Rot. Bonds4

About 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 130403292) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID130403292
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2sc(CN3CCC[C@@H](ON)C3)c(C(=O)O)c2C1
InChIInChI=1S/C17H26N2O3S/c1-17(2)6-5-13-12(8-17)15(16(20)21)14(23-13)10-19-7-3-4-11(9-19)22-18/h11H,3-10,18H2,1-2H3,(H,20,21)/t11-/m1/s1
InChIKeyDKWOMUPGKKUXHJ-LLVKDONJSA-N
XLogP2.82
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 130403292) is 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2sc(CN3CCC[C@@H](ON)C3)c(C(=O)O)c2C1.
What is the InChIKey of 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is DKWOMUPGKKUXHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2)6-5-13-12(8-17)15(16(20)21)14(23-13)10-19-7-3-4-11(9-19)22-18/h11H,3-10,18H2,1-2H3,(H,20,21)/t11-/m1/s1.
What are the key properties of 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 338.47 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-aminooxypiperidin-1-yl]methyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 130403292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).