ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate

C13H20N4O4 — CID 62011709

IUPACethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C13H20N4O4/c1-3-21-13(18)11-5-4-6-15(11)7-8-16-10(2)14-9-12(16)17(19)20/h9,11H,3-8H2,1-2H3
InChIKeyPBVWJJUMQKOQHE-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.13
Rot. Bonds6

About ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate

ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate (PubChem CID 62011709) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate
PubChem CID62011709
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Nameethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1CCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C13H20N4O4/c1-3-21-13(18)11-5-4-6-15(11)7-8-16-10(2)14-9-12(16)17(19)20/h9,11H,3-8H2,1-2H3
InChIKeyPBVWJJUMQKOQHE-UHFFFAOYSA-N
XLogP1.13
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate (CID 62011709) is ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1CCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate?
The InChIKey is PBVWJJUMQKOQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-21-13(18)11-5-4-6-15(11)7-8-16-10(2)14-9-12(16)17(19)20/h9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62011709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).