methyl (2S)-2-(nitromethyl)butanoate

C6H11NO4 — CID 101227182

IUPACmethyl (2S)-2-(nitromethyl)butanoate
SMILESCC[C@@H](C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C6H11NO4/c1-3-5(4-7(9)10)6(8)11-2/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyXVHXDYYTFGOQHT-YFKPBYRVSA-N
MW161.16 g/mol
LogP0.46
Rot. Bonds4

About methyl (2S)-2-(nitromethyl)butanoate

methyl (2S)-2-(nitromethyl)butanoate (PubChem CID 101227182) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is methyl (2S)-2-(nitromethyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(nitromethyl)butanoate
PubChem CID101227182
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Namemethyl (2S)-2-(nitromethyl)butanoate
SMILESCC[C@@H](C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C6H11NO4/c1-3-5(4-7(9)10)6(8)11-2/h5H,3-4H2,1-2H3/t5-/m0/s1
InChIKeyXVHXDYYTFGOQHT-YFKPBYRVSA-N
XLogP0.46
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.46
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-(nitromethyl)butanoate?
The IUPAC name of methyl (2S)-2-(nitromethyl)butanoate (CID 101227182) is methyl (2S)-2-(nitromethyl)butanoate.
What is the SMILES notation for methyl (2S)-2-(nitromethyl)butanoate?
The canonical SMILES for methyl (2S)-2-(nitromethyl)butanoate is CC[C@@H](C[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (2S)-2-(nitromethyl)butanoate?
The InChIKey is XVHXDYYTFGOQHT-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3-5(4-7(9)10)6(8)11-2/h5H,3-4H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-(nitromethyl)butanoate?
methyl (2S)-2-(nitromethyl)butanoate has a molecular weight of 161.16 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(nitromethyl)butanoate is sourced from PubChem (CID 101227182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).