methyl (2S)-2-methyl-5-nitropentanoate

C7H13NO4 — CID 119026066

IUPACmethyl (2S)-2-methyl-5-nitropentanoate
SMILESCOC(=O)[C@@H](C)CCC[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-6(7(9)12-2)4-3-5-8(10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyATTZGTUZIYBPLH-LURJTMIESA-N
MW175.18 g/mol
LogP0.85
Rot. Bonds5

About methyl (2S)-2-methyl-5-nitropentanoate

methyl (2S)-2-methyl-5-nitropentanoate (PubChem CID 119026066) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is methyl (2S)-2-methyl-5-nitropentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-methyl-5-nitropentanoate
PubChem CID119026066
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namemethyl (2S)-2-methyl-5-nitropentanoate
SMILESCOC(=O)[C@@H](C)CCC[N+](=O)[O-]
InChIInChI=1S/C7H13NO4/c1-6(7(9)12-2)4-3-5-8(10)11/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyATTZGTUZIYBPLH-LURJTMIESA-N
XLogP0.85
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-methyl-5-nitropentanoate?
The IUPAC name of methyl (2S)-2-methyl-5-nitropentanoate (CID 119026066) is methyl (2S)-2-methyl-5-nitropentanoate.
What is the SMILES notation for methyl (2S)-2-methyl-5-nitropentanoate?
The canonical SMILES for methyl (2S)-2-methyl-5-nitropentanoate is COC(=O)[C@@H](C)CCC[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-methyl-5-nitropentanoate?
The InChIKey is ATTZGTUZIYBPLH-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO4/c1-6(7(9)12-2)4-3-5-8(10)11/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-methyl-5-nitropentanoate?
methyl (2S)-2-methyl-5-nitropentanoate has a molecular weight of 175.18 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-methyl-5-nitropentanoate is sourced from PubChem (CID 119026066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).