3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid

C11H19NO6 — CID 87709717

IUPAC3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid
SMILESCCC(C)OC(=O)C(CC(=O)O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO6/c1-5-7(2)18-10(15)8(6-9(13)14)11(3,4)12(16)17/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyTYXWAKHMFJWMIC-UHFFFAOYSA-N
MW261.27 g/mol
LogP1.47
Rot. Bonds7

About 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid

3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid (PubChem CID 87709717) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid.

Molecular Properties

Compound Name3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid
PubChem CID87709717
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid
SMILESCCC(C)OC(=O)C(CC(=O)O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C11H19NO6/c1-5-7(2)18-10(15)8(6-9(13)14)11(3,4)12(16)17/h7-8H,5-6H2,1-4H3,(H,13,14)
InChIKeyTYXWAKHMFJWMIC-UHFFFAOYSA-N
XLogP1.47
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid?
The IUPAC name of 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid (CID 87709717) is 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid.
What is the SMILES notation for 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid?
The canonical SMILES for 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid is CCC(C)OC(=O)C(CC(=O)O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid?
The InChIKey is TYXWAKHMFJWMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-5-7(2)18-10(15)8(6-9(13)14)11(3,4)12(16)17/h7-8H,5-6H2,1-4H3,(H,13,14).
What are the key properties of 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid?
3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid has a molecular weight of 261.27 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxycarbonyl-4-methyl-4-nitropentanoic acid is sourced from PubChem (CID 87709717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).