5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid

C10H13N3O4S — CID 122106877

IUPAC5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C10H13N3O4S/c1-6-2-7(9(14)15)5-12(4-6)10-11-3-8(18-10)13(16)17/h3,6-7H,2,4-5H2,1H3,(H,14,15)
InChIKeyFDJFPQLSQNPVPM-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.60
Rot. Bonds3

About 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid

5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid (PubChem CID 122106877) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
PubChem CID122106877
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2ncc([N+](=O)[O-])s2)C1
InChIInChI=1S/C10H13N3O4S/c1-6-2-7(9(14)15)5-12(4-6)10-11-3-8(18-10)13(16)17/h3,6-7H,2,4-5H2,1H3,(H,14,15)
InChIKeyFDJFPQLSQNPVPM-UHFFFAOYSA-N
XLogP1.60
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid (CID 122106877) is 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2ncc([N+](=O)[O-])s2)C1.
What is the InChIKey of 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid?
The InChIKey is FDJFPQLSQNPVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-6-2-7(9(14)15)5-12(4-6)10-11-3-8(18-10)13(16)17/h3,6-7H,2,4-5H2,1H3,(H,14,15).
What are the key properties of 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid?
5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid has a molecular weight of 271.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122106877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).