N-(1-carboxy-2-methylbutyl)ethanimine oxide

C8H15NO3 — CID 134986185

IUPACN-(1-carboxy-2-methylbutyl)ethanimine oxide
SMILESC/C=[N+](\[O-])C(C(=O)O)C(C)CC
InChIInChI=1S/C8H15NO3/c1-4-6(3)7(8(10)11)9(12)5-2/h5-7H,4H2,1-3H3,(H,10,11)/b9-5-
InChIKeyOPZISDPJZYGYEI-UITAMQMPSA-N
MW173.21 g/mol
LogP1.09
Rot. Bonds4

About N-(1-carboxy-2-methylbutyl)ethanimine oxide

N-(1-carboxy-2-methylbutyl)ethanimine oxide (PubChem CID 134986185) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-(1-carboxy-2-methylbutyl)ethanimine oxide.

Molecular Properties

Compound NameN-(1-carboxy-2-methylbutyl)ethanimine oxide
PubChem CID134986185
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-(1-carboxy-2-methylbutyl)ethanimine oxide
SMILESC/C=[N+](\[O-])C(C(=O)O)C(C)CC
InChIInChI=1S/C8H15NO3/c1-4-6(3)7(8(10)11)9(12)5-2/h5-7H,4H2,1-3H3,(H,10,11)/b9-5-
InChIKeyOPZISDPJZYGYEI-UITAMQMPSA-N
XLogP1.09
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-carboxy-2-methylbutyl)ethanimine oxide?
The IUPAC name of N-(1-carboxy-2-methylbutyl)ethanimine oxide (CID 134986185) is N-(1-carboxy-2-methylbutyl)ethanimine oxide.
What is the SMILES notation for N-(1-carboxy-2-methylbutyl)ethanimine oxide?
The canonical SMILES for N-(1-carboxy-2-methylbutyl)ethanimine oxide is C/C=[N+](\[O-])C(C(=O)O)C(C)CC.
What is the InChIKey of N-(1-carboxy-2-methylbutyl)ethanimine oxide?
The InChIKey is OPZISDPJZYGYEI-UITAMQMPSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-6(3)7(8(10)11)9(12)5-2/h5-7H,4H2,1-3H3,(H,10,11)/b9-5-.
What are the key properties of N-(1-carboxy-2-methylbutyl)ethanimine oxide?
N-(1-carboxy-2-methylbutyl)ethanimine oxide has a molecular weight of 173.21 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carboxy-2-methylbutyl)ethanimine oxide is sourced from PubChem (CID 134986185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).