2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid

C12H14N2O5S — CID 106741968

IUPAC2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5S/c1-7-4-8(12(16)17)2-3-13(7)11(15)9-5-10(14(18)19)20-6-9/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyIMAFOKFXRPGUTD-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.98
Rot. Bonds3

About 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid

2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid (PubChem CID 106741968) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid
PubChem CID106741968
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1C(=O)c1csc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O5S/c1-7-4-8(12(16)17)2-3-13(7)11(15)9-5-10(14(18)19)20-6-9/h5-8H,2-4H2,1H3,(H,16,17)
InChIKeyIMAFOKFXRPGUTD-UHFFFAOYSA-N
XLogP1.98
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid (CID 106741968) is 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1C(=O)c1csc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is IMAFOKFXRPGUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c1-7-4-8(12(16)17)2-3-13(7)11(15)9-5-10(14(18)19)20-6-9/h5-8H,2-4H2,1H3,(H,16,17).
What are the key properties of 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid?
2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 298.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-nitrothiophene-3-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106741968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).