(3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one

C9H15NO4 — CID 59318581

IUPAC(3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one
SMILESCC(=O)[C@H](O)[C@@H](CC1CCC1)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-6(11)9(12)8(10(13)14)5-7-3-2-4-7/h7-9,12H,2-5H2,1H3/t8-,9+/m1/s1
InChIKeyMRGKYNWBCSAPSE-BDAKNGLRSA-N
MW201.22 g/mol
LogP0.77
Rot. Bonds5

About (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one

(3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one (PubChem CID 59318581) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one.

Molecular Properties

Compound Name(3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one
PubChem CID59318581
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one
SMILESCC(=O)[C@H](O)[C@@H](CC1CCC1)[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c1-6(11)9(12)8(10(13)14)5-7-3-2-4-7/h7-9,12H,2-5H2,1H3/t8-,9+/m1/s1
InChIKeyMRGKYNWBCSAPSE-BDAKNGLRSA-N
XLogP0.77
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
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'}

Analyze (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one?
The IUPAC name of (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one (CID 59318581) is (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one.
What is the SMILES notation for (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one?
The canonical SMILES for (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one is CC(=O)[C@H](O)[C@@H](CC1CCC1)[N+](=O)[O-].
What is the InChIKey of (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one?
The InChIKey is MRGKYNWBCSAPSE-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H15NO4/c1-6(11)9(12)8(10(13)14)5-7-3-2-4-7/h7-9,12H,2-5H2,1H3/t8-,9+/m1/s1.
What are the key properties of (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one?
(3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one has a molecular weight of 201.22 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-cyclobutyl-3-hydroxy-4-nitropentan-2-one is sourced from PubChem (CID 59318581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).