(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate

C9H11N4O4- — CID 7213838

IUPAC(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate
SMILESCn1cnc([N+](=O)[O-])c1N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-11-5-10-7(13(16)17)8(11)12-4-2-3-6(12)9(14)15/h5-6H,2-4H2,1H3,(H,14,15)/p-1/t6-/m0/s1
InChIKeyMZWLPQOCYQOPMF-LURJTMIESA-M
MW239.21 g/mol
LogP-0.95
Rot. Bonds3

About (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate

(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate (PubChem CID 7213838) has the molecular formula C9H11N4O4- and a molecular weight of 239.21 g/mol. Its IUPAC name is (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate
PubChem CID7213838
Molecular FormulaC9H11N4O4-
Molecular Weight239.21 g/mol
Exact Mass239.08
IUPAC Name(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate
SMILESCn1cnc([N+](=O)[O-])c1N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C9H12N4O4/c1-11-5-10-7(13(16)17)8(11)12-4-2-3-6(12)9(14)15/h5-6H,2-4H2,1H3,(H,14,15)/p-1/t6-/m0/s1
InChIKeyMZWLPQOCYQOPMF-LURJTMIESA-M
XLogP-0.95
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.21
LogP ≤ 5-0.95
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 (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate (CID 7213838) is (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate is Cn1cnc([N+](=O)[O-])c1N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate?
The InChIKey is MZWLPQOCYQOPMF-LURJTMIESA-M. The full InChI is InChI=1S/C9H12N4O4/c1-11-5-10-7(13(16)17)8(11)12-4-2-3-6(12)9(14)15/h5-6H,2-4H2,1H3,(H,14,15)/p-1/t6-/m0/s1.
What are the key properties of (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate?
(2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate has a molecular weight of 239.21 g/mol, XLogP of -0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-methyl-5-nitroimidazol-4-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 7213838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).