methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate

C10H15N3O4 — CID 15163440

IUPACmethyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
SMILESCOC(=O)[C@H](C(C)C)n1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C10H15N3O4/c1-6(2)9(10(14)17-4)12-5-8(13(15)16)11-7(12)3/h5-6,9H,1-4H3/t9-/m0/s1
InChIKeyODXAENXXEZAQGR-VIFPVBQESA-N
MW241.25 g/mol
LogP1.47
Rot. Bonds4

About methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate

methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate (PubChem CID 15163440) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
PubChem CID15163440
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Namemethyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
SMILESCOC(=O)[C@H](C(C)C)n1cc([N+](=O)[O-])nc1C
InChIInChI=1S/C10H15N3O4/c1-6(2)9(10(14)17-4)12-5-8(13(15)16)11-7(12)3/h5-6,9H,1-4H3/t9-/m0/s1
InChIKeyODXAENXXEZAQGR-VIFPVBQESA-N
XLogP1.47
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
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 methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate (CID 15163440) is methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate is COC(=O)[C@H](C(C)C)n1cc([N+](=O)[O-])nc1C.
What is the InChIKey of methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
The InChIKey is ODXAENXXEZAQGR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15N3O4/c1-6(2)9(10(14)17-4)12-5-8(13(15)16)11-7(12)3/h5-6,9H,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate?
methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate has a molecular weight of 241.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate is sourced from PubChem (CID 15163440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).