3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C11H17NO5 — CID 126673966

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)OC1C=CCN(C(=O)O)C1
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)16-8-5-4-6-12(7-8)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyDFMSKDUMIALMCK-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.86
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 126673966) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID126673966
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)OC1C=CCN(C(=O)O)C1
InChIInChI=1S/C11H17NO5/c1-11(2,3)17-10(15)16-8-5-4-6-12(7-8)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14)
InChIKeyDFMSKDUMIALMCK-UHFFFAOYSA-N
XLogP1.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 126673966) is 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC(C)(C)OC(=O)OC1C=CCN(C(=O)O)C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is DFMSKDUMIALMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)16-8-5-4-6-12(7-8)9(13)14/h4-5,8H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 243.26 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 126673966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).