4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C9H17NO4 — CID 64974109

IUPAC4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCONC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO4/c1-6(2)9(3,8(12)13)5-7(11)10-14-4/h6H,5H2,1-4H3,(H,10,11)(H,12,13)
InChIKeyIELRSRHJDPEHGJ-UHFFFAOYSA-N
MW203.24 g/mol
LogP0.80
Rot. Bonds5

About 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 64974109) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID64974109
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCONC(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C9H17NO4/c1-6(2)9(3,8(12)13)5-7(11)10-14-4/h6H,5H2,1-4H3,(H,10,11)(H,12,13)
InChIKeyIELRSRHJDPEHGJ-UHFFFAOYSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 64974109) is 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CONC(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is IELRSRHJDPEHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(2)9(3,8(12)13)5-7(11)10-14-4/h6H,5H2,1-4H3,(H,10,11)(H,12,13).
What are the key properties of 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxyamino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 64974109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).