ethyl (2R)-2-methyl-3-nitropropanoate

C6H11NO4 — CID 102392023

IUPACethyl (2R)-2-methyl-3-nitropropanoate
SMILESCCOC(=O)[C@H](C)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-3-11-6(8)5(2)4-7(9)10/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyIFVJFYRHCLHALE-RXMQYKEDSA-N
MW161.16 g/mol
LogP0.46
Rot. Bonds4

About ethyl (2R)-2-methyl-3-nitropropanoate

ethyl (2R)-2-methyl-3-nitropropanoate (PubChem CID 102392023) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is ethyl (2R)-2-methyl-3-nitropropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-methyl-3-nitropropanoate
PubChem CID102392023
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Nameethyl (2R)-2-methyl-3-nitropropanoate
SMILESCCOC(=O)[C@H](C)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO4/c1-3-11-6(8)5(2)4-7(9)10/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyIFVJFYRHCLHALE-RXMQYKEDSA-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 ethyl (2R)-2-methyl-3-nitropropanoate?
The IUPAC name of ethyl (2R)-2-methyl-3-nitropropanoate (CID 102392023) is ethyl (2R)-2-methyl-3-nitropropanoate.
What is the SMILES notation for ethyl (2R)-2-methyl-3-nitropropanoate?
The canonical SMILES for ethyl (2R)-2-methyl-3-nitropropanoate is CCOC(=O)[C@H](C)C[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-2-methyl-3-nitropropanoate?
The InChIKey is IFVJFYRHCLHALE-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11NO4/c1-3-11-6(8)5(2)4-7(9)10/h5H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-methyl-3-nitropropanoate?
ethyl (2R)-2-methyl-3-nitropropanoate 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 ethyl (2R)-2-methyl-3-nitropropanoate is sourced from PubChem (CID 102392023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).