1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid

C13H20N4O4 — CID 103554602

IUPAC1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2c([N+](=O)[O-])nc(C)n2C)CC1
InChIInChI=1S/C13H20N4O4/c1-4-13(12(18)19)5-7-16(8-6-13)11-10(17(20)21)14-9(2)15(11)3/h4-8H2,1-3H3,(H,18,19)
InChIKeyFSDFLIJFYLSLJJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.72
Rot. Bonds4

About 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid

1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid (PubChem CID 103554602) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid
PubChem CID103554602
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2c([N+](=O)[O-])nc(C)n2C)CC1
InChIInChI=1S/C13H20N4O4/c1-4-13(12(18)19)5-7-16(8-6-13)11-10(17(20)21)14-9(2)15(11)3/h4-8H2,1-3H3,(H,18,19)
InChIKeyFSDFLIJFYLSLJJ-UHFFFAOYSA-N
XLogP1.72
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.72
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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Related Compounds

3-amino-1-(2,3-dimethyl-5-nitroimidazol-4-yl)pyrrolidine-3-carboxylic acid
CID 107325464
4-ethyl-1-(5-methyl-3-nitro-2-pyridinyl)piperidine-4-carboxylic acid
CID 66278705
4-ethyl-1-(4-nitrophenyl)piperidine-4-carboxylic acid
CID 63126114
1-(4-cyano-1,3-dimethylpyrazol-5-yl)-4-ethylpiperidine-4-carboxylic acid
CID 63757489
1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
CID 103554633
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 103554699
[4-(2,3-dimethyl-5-nitroimidazol-4-yl)morpholin-2-yl]methanol
CID 113251748
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-4-carboxylic acid
CID 104835169
3-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 115981062
1-[1-(2,3-dimethyl-5-nitroimidazol-4-yl)azetidin-3-yl]piperazine
CID 103555034
4-ethyl-1-(6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 63125900
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-methylpyrrolidin-3-amine
CID 103577754

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid (CID 103554602) is 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(c2c([N+](=O)[O-])nc(C)n2C)CC1.
What is the InChIKey of 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid?
The InChIKey is FSDFLIJFYLSLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-4-13(12(18)19)5-7-16(8-6-13)11-10(17(20)21)14-9(2)15(11)3/h4-8H2,1-3H3,(H,18,19).
What are the key properties of 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid?
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-ethylpiperidine-4-carboxylic acid is sourced from PubChem (CID 103554602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).